Mrv1652306031608342D          

 54 53  0  0  0  0            999 V2000
   -5.3329   -2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579   -2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329   -3.5211    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329   -1.8711    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -1.7605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.9355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   -2.6961    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579   -3.5211    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579   -1.8711    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -1.7605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.5855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315   -1.0931    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914   -0.9355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514   -1.6030    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -4.2355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -3.1086    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1434    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7628   -3.4807    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -1.8711    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -2.2836    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8806    0.6375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -2.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  1  1  0  0  0  0
 18  1  1  0  0  0  0
 19  2  1  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
 23  5  1  0  0  0  0
 24  6  1  0  0  0  0
 25  7  1  0  0  0  0
 26  7  1  0  0  0  0
 27  7  1  0  0  0  0
 28  8  1  0  0  0  0
 29  8  1  0  0  0  0
 30  8  1  0  0  0  0
 31  9  1  0  0  0  0
 32  9  1  0  0  0  0
 33  9  1  0  0  0  0
 34 10  1  0  0  0  0
 35 10  1  0  0  0  0
 36 10  1  0  0  0  0
 37 11  1  0  0  0  0
 38 11  1  0  0  0  0
 39 11  1  0  0  0  0
 40 12  1  0  0  0  0
 41 12  1  0  0  0  0
 42 12  1  0  0  0  0
 43 13  1  0  0  0  0
 44 13  1  0  0  0  0
 45 14  1  0  0  0  0
 46 14  1  0  0  0  0
 47 15  1  0  0  0  0
 48 15  1  0  0  0  0
 49 16  1  0  0  0  0
 50 16  1  0  0  0  0
 51  3  1  0  0  0  0
 51 15  1  0  0  0  0
 52  4  1  0  0  0  0
 52 16  1  0  0  0  0
 53  5  1  0  0  0  0
 53 13  1  0  0  0  0
 54  6  1  0  0  0  0
 54 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044795

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16F34O4/c17-1(18,7(25,26)27)13(43,44)53-5(23,11(37,38)39)15(47,48)51-3(21,9(31,32)33)4(22,10(34,35)36)52-16(49,50)6(24,12(40,41)42)54-14(45,46)2(19,20)8(28,29)30

> <INCHI_KEY>
RBZLEAJAUHBDRO-UHFFFAOYSA-N

> <FORMULA>
C16F34O4

> <MOLECULAR_WEIGHT>
902.118

> <EXACT_MASS>
901.925366022

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.200780723410844

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1,2,2,3,3,5,6,6,8,9,11,11,12,14,14,15,15,16,16,16-docosafluoro-5,8,9,12-tetrakis(trifluoromethyl)-4,7,10,13-tetraoxahexadecane

> <ALOGPS_LOGP>
7.09

> <JCHEM_LOGP>
13.029696059333332

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.315192021295651

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
89.4664000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,1,2,2,3,3,5,6,6,8,9,11,11,12,14,14,15,15,16,16,16-docosafluoro-5,8,9,12-tetrakis(trifluoromethyl)-4,7,10,13-tetraoxahexadecane

> <JCHEM_VEBER_RULE>
0

> <NAME>
perfluoro(5,8,9,12-tetramethyl-4,7,10,13-tetraoxahexadecane)

> <TYPES>
PFAS

$$$$