Mrv0541 08291400302D          

 34 33  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    3.2704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.4454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    3.9849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    3.1599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    4.6993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.8743    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    5.4138    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    4.5888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    6.1283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    5.3033    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    6.8427    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    6.0177    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    7.8592    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    7.5572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    6.7322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  4  1  0  0  0  0
 18  5  1  0  0  0  0
 19  5  1  0  0  0  0
 20  6  1  0  0  0  0
 21  6  1  0  0  0  0
 22  7  1  0  0  0  0
 23  7  1  0  0  0  0
 24  8  1  0  0  0  0
 25  8  1  0  0  0  0
 26  9  1  0  0  0  0
 27  9  1  0  0  0  0
 28 10  1  0  0  0  0
 29 10  1  0  0  0  0
 30 11  1  0  0  0  0
 31 11  1  0  0  0  0
 32 11  1  0  0  0  0
 33  1  2  0  0  0  0
 34  1  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4005

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C11HF21O2/c12-2(13,1(33)34)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h(H,33,34)

> <INCHI_KEY>
SIDINRCMMRKXGQ-UHFFFAOYSA-N

> <FORMULA>
C11HF21O2

> <MOLECULAR_WEIGHT>
564.0909

> <EXACT_MASS>
563.964121581

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.014673363365212

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
henicosafluoroundecanoic acid

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
7.214767352999999

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.197972509621985

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
55.66590000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
henicosafluoroundecanoic acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4005

> <NAME>
Perfluoroundecanoic acid

> <CAS>
2058-94-8

> <TYPES>
Organic Compound; Organofluoride; Pollutant; Food Toxin; Synthetic Compound

$$$$