Mrv1652306031606362D          

 35 38  0  0  0  0            999 V2000
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3197    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 17 15  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  2  0  0  0  0
 23  8  1  0  0  0  0
 23 16  1  0  0  0  0
 24 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  1  0  0  0  0
 31 25  1  0  0  0  0
 32 26  1  0  0  0  0
 33 26  1  0  0  0  0
 34 13  1  0  0  0  0
 34 23  1  0  0  0  0
 35 18  1  0  0  0  0
 35 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043109

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1CCC(OC1)C1=CC=C(C=C1)C1=CC(F)=C(C(F)=C1)C(F)(F)OC1=CC(F)=C(F)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H21F7O2/c1-2-14-3-8-23(34-13-14)16-6-4-15(5-7-16)17-9-19(27)24(20(28)10-17)26(32,33)35-18-11-21(29)25(31)22(30)12-18/h4-7,9-12,14,23H,2-3,8,13H2,1H3

> <INCHI_KEY>
BQIXNVNLJJIBQL-UHFFFAOYSA-N

> <FORMULA>
C26H21F7O2

> <MOLECULAR_WEIGHT>
498.441

> <EXACT_MASS>
498.142977057

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.42983235340646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4'-[difluoro(3,4,5-trifluorophenoxy)methyl]-3',5'-difluoro-[1,1'-biphenyl]-4-yl}-5-ethyloxane

> <ALOGPS_LOGP>
6.74

> <JCHEM_LOGP>
8.344372837999998

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.136810205432833

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
116.36899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4'-[difluoro(3,4,5-trifluorophenoxy)methyl]-3',5'-difluoro-[1,1'-biphenyl]-4-yl}-5-ethyloxane

> <JCHEM_VEBER_RULE>
1

> <NAME>
2H-Pyran, 2-[4'-[difluoro(3,4,5-trifluorophenoxy)methyl]-3',5'-difluoro[1,1'-biphenyl]-4-yl]-5-ethyltetrahydro-

> <CAS>
787582-75-6

$$$$