33630
  -OEChem-05142402282D

 63 66  0     0  0  0  0  0  0999 V2000
    5.0000   -6.3301    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4019   -5.8301    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680   -4.4641    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680   -6.1962    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    6.3301    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -2.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -2.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -1.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -3.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -4.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    3.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -4.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -5.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -5.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    4.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    3.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    3.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    5.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    4.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    5.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250   -1.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250   -1.8626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923   -2.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826   -2.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077    0.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174   -0.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750   -1.8626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750   -1.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750   -0.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    0.6665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5250    1.5325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5250    0.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    1.6015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    2.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -2.5201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200    2.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -3.5201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030   -3.5201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030   -5.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3800    4.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100    3.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    4.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900    6.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6200    4.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    4.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  9  1  0  0  0  0
  7 51  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 52  1  0  0  0  0
 19 21  1  0  0  0  0
 19 53  1  0  0  0  0
 20 24  2  0  0  0  0
 20 54  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 22 29  1  0  0  0  0
 23 28  2  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 24 55  1  0  0  0  0
 27 31  1  0  0  0  0
 27 56  1  0  0  0  0
 28 32  1  0  0  0  0
 28 57  1  0  0  0  0
 29 33  2  0  0  0  0
 29 58  1  0  0  0  0
 30 34  2  0  0  0  0
 30 59  1  0  0  0  0
 31 35  2  0  0  0  0
 31 60  1  0  0  0  0
 32 36  2  0  0  0  0
 32 61  1  0  0  0  0
 33 35  1  0  0  0  0
 33 62  1  0  0  0  0
 34 36  1  0  0  0  0
 34 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33630

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
647

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IcAEAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAABUAAAHwIACAAADUbBmDwwAIMAAgCAAiBCAAACAAAgBQAIiAAICogIJiKBkxCEcAAmwAGImAeQwOAOhAACAAABAAAIAAQAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-piperidinol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol

> <PUBCHEM_IUPAC_NAME>
1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloranyl-3-(trifluoromethyl)phenyl]piperidin-4-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2

> <PUBCHEM_IUPAC_INCHIKEY>
MDLAAYDRRZXJIF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.3

> <PUBCHEM_EXACT_MASS>
523.1701330

> <PUBCHEM_MOLECULAR_FORMULA>
C28H27ClF5NO

> <PUBCHEM_MOLECULAR_WEIGHT>
524.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1(C2=CC(=C(C=C2)Cl)C(F)(F)F)O)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1(C2=CC(=C(C=C2)Cl)C(F)(F)F)O)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
23.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
523.1701330

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  19  8
15  20  8
19  21  8
20  24  8
21  25  8
22  27  8
22  29  8
23  28  8
23  30  8
24  25  8
27  31  8
28  32  8
29  33  8
30  34  8
31  35  8
32  36  8
33  35  8
34  36  8

$$$$