Mrv1652310211600312D          

 30 30  0  0  0  0            999 V2000
    0.7557    1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    0.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282    0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    0.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251    1.3446    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037    0.6163    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635   -0.2230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -0.7582    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784   -1.1665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   -1.1426    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961   -0.2148    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706   -0.7203    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286    1.1086    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948    0.5279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    2.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    3.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    4.0393    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955    3.0742    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239    3.9269    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203    2.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    2.0591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673    3.2124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323    1.6533    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273    3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497    3.6786    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451    4.0421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362    2.9502    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    1.6782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12477

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10F20/c11-2(1(8(22,23)24,9(25,26)27)10(28,29)30)3(12,13)5(16,17)7(20,21)6(18,19)4(2,14)15

> <INCHI_KEY>
VLTXBOGHSBHSAC-UHFFFAOYSA-N

> <FORMULA>
C10F20

> <MOLECULAR_WEIGHT>
500.078

> <EXACT_MASS>
499.96806326

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.56512076696511

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]cyclohexane

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
6.403324420333333

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
48.439800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]cyclohexane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12477

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Perfluoro tert-butylcyclohexane

> <SYNONYMS>
Oxycyte

$$$$