
 CHEMBL3596461

 57 60  0  0  0  0  0  0  0  0999 V2000
    0.7217   -1.4360   -0.2044 C   0  0  0  0  0
   -0.6612   -1.7889    0.3455 C   0  0  0  0  0
   -0.6890   -1.7053    1.8061 N   0  0  0  0  0
   -0.3161   -0.3705    2.2702 C   0  0  0  0  0
    1.0788    0.0140    1.7720 C   0  0  0  0  0
    1.1784   -0.0076    0.2175 C   0  0  0  0  0
    2.6728    0.1947   -0.1733 C   0  0  0  0  0
    2.8643   -0.0582   -1.5659 O   0  0  0  0  0
    4.1842    0.2595   -2.0063 C   0  0  0  0  0
    4.2855   -0.0094   -3.4895 C   0  0  0  0  0
    3.1907    0.2139   -4.3340 C   0  0  0  0  0
    3.2680   -0.0686   -5.7011 C   0  0  0  0  0
    4.4689   -0.5846   -6.2201 C   0  0  0  0  0
    5.6057   -0.7842   -5.4147 C   0  0  0  0  0
    5.4941   -0.4572   -4.0506 C   0  0  0  0  0
    6.8688   -1.2953   -6.0073 C   0  0  0  0  0
    7.3240   -0.7371   -7.2268 C   0  0  0  0  0
    8.4881   -1.1819   -7.8614 C   0  0  0  0  0
    9.2513   -2.1862   -7.2834 C   0  0  0  0  0
    8.8400   -2.7540   -6.0807 C   0  0  0  0  0
    7.6565   -2.3282   -5.4551 C   0  0  0  0  0
    7.2107   -3.1911   -4.0177 Cl  0  0  0  0  0
    2.0945    0.1761   -6.6150 C   0  0  0  0  0
    2.3703    1.1124   -7.5677 F   0  0  0  0  0
    1.7175   -0.9422   -7.2948 F   0  0  0  0  0
    0.9760    0.6177   -5.9753 F   0  0  0  0  0
    0.3654    1.1287   -0.4593 C   0  0  0  0  0
    0.1787    2.3783    0.1621 C   0  0  0  0  0
   -0.5321    3.4087   -0.4638 C   0  0  0  0  0
   -1.0607    3.2230   -1.7355 C   0  0  0  0  0
   -0.8675    2.0108   -2.3858 C   0  0  0  0  0
   -0.1584    0.9816   -1.7580 C   0  0  0  0  0
    1.4426   -2.1704    0.1836 H   0  0  0  0  0
    0.7294   -1.5793   -1.2897 H   0  0  0  0  0
   -0.9069   -2.8161    0.0534 H   0  0  0  0  0
   -1.4359   -1.1452   -0.0864 H   0  0  0  0  0
   -1.6301   -1.9240    2.1335 H   0  0  0  0  0
   -1.0668    0.3648    1.9602 H   0  0  0  0  0
   -0.3117   -0.3738    3.3658 H   0  0  0  0  0
    1.3741    0.9789    2.1959 H   0  0  0  0  0
    1.7973   -0.7078    2.1886 H   0  0  0  0  0
    3.3093   -0.5016    0.3870 H   0  0  0  0  0
    2.9962    1.2158    0.0648 H   0  0  0  0  0
    4.8976   -0.3677   -1.4582 H   0  0  0  0  0
    4.4024    1.3171   -1.8162 H   0  0  0  0  0
    2.2605    0.5992   -3.9119 H   0  0  0  0  0
    4.5076   -0.8316   -7.2807 H   0  0  0  0  0
    6.3607   -0.5641   -3.3991 H   0  0  0  0  0
    6.7599    0.0673   -7.7037 H   0  0  0  0  0
    8.7926   -0.7395   -8.8057 H   0  0  0  0  0
   10.1571   -2.5326   -7.7683 H   0  0  0  0  0
    9.4376   -3.5462   -5.6369 H   0  0  0  0  0
    0.5897    2.5908    1.1438 H   0  0  0  0  0
   -0.6640    4.3609    0.0437 H   0  0  0  0  0
   -1.6081    4.0242   -2.2240 H   0  0  0  0  0
   -1.2580    1.8627   -3.3897 H   0  0  0  0  0
   -0.0062    0.0676   -2.3250 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6 27  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 12 13  2  0  0  0
 12 23  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 48  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 19  2  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 20 21  2  0  0  0
 20 52  1  0  0  0
 21 22  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 29 30  2  0  0  0
 29 54  1  0  0  0
 30 31  1  0  0  0
 30 55  1  0  0  0
 31 32  2  0  0  0
 31 56  1  0  0  0
 32 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3596461

>  <PubChem CID>
24783930

>  <Formula>
C26H25ClF3NO

>  <Molecular Weight>
459.937000

>  <IUPAC Name>
4-[[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CNCCC1(COCC2=CC(=CC(=C2)C3=CC=CC=C3Cl)C(F)(F)F)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CNCCC1(COCC2=CC(=CC(=C2)C3=CC=CC=C3Cl)C(F)(F)F)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C26H25ClF3NO/c27-24-9-5-4-8-23(24)20-14-19(15-22(16-20)26(28,29)30)17-32-18-25(10-12-31-13-11-25)21-6-2-1-3-7-21/h1-9,14-16,31H,10-13,17-18H2

>  <InChI Key>
PTYBQAYYRZLFJE-UHFFFAOYSA-N

