
 CHEMBL543437

 50 52  0  0  0  0  0  0  0  0999 V2000
    0.6812    1.3376   -0.4845 C   0  0  0  0  0
   -0.8223    1.2446   -0.2104 C   0  0  0  0  0
   -1.4159   -0.0110   -0.6999 N   0  0  0  0  0
   -0.6929   -1.1932   -0.2001 C   0  0  0  0  0
    0.8138   -1.1316   -0.4703 C   0  0  0  0  0
    1.4565    0.1450    0.0908 C   0  0  0  0  0
    1.4839    0.1922    1.6373 C   0  0  0  0  0
    2.4424   -0.8115    2.2957 C   0  0  0  0  0
    3.8953   -0.3880    2.2127 C   0  0  0  0  0
    4.4149    0.5828    3.0830 C   0  0  0  0  0
    5.7541    0.9729    3.0027 C   0  0  0  0  0
    6.6005    0.4085    2.0394 C   0  0  0  0  0
    6.0791   -0.5513    1.1595 C   0  0  0  0  0
    4.7412   -0.9475    1.2465 C   0  0  0  0  0
    8.0478    0.8219    1.9333 C   0  0  0  0  0
    8.9007   -0.2327    2.0592 F   0  0  0  0  0
    8.3387    1.3958    0.7330 F   0  0  0  0  0
    8.4302    1.7238    2.8802 F   0  0  0  0  0
    2.0655   -0.9462    3.6700 O   0  0  0  0  0
   -2.8369   -0.1207   -0.3024 C   0  0  0  0  0
   -3.7475    0.9255   -0.9094 C   0  0  0  0  0
   -4.2795    0.7485   -2.1940 C   0  0  0  0  0
   -5.1360    1.7050   -2.7430 C   0  0  0  0  0
   -5.4551    2.8549   -2.0228 C   0  0  0  0  0
   -4.9209    3.0494   -0.7505 C   0  0  0  0  0
   -4.0771    2.0875   -0.1944 C   0  0  0  0  0
    0.8443    1.3810   -1.5700 H   0  0  0  0  0
    1.0721    2.2773   -0.0766 H   0  0  0  0  0
   -1.2866    2.0969   -0.7192 H   0  0  0  0  0
   -1.0065    1.3707    0.8634 H   0  0  0  0  0
   -0.8662   -1.3321    0.8742 H   0  0  0  0  0
   -1.0841   -2.0888   -0.6991 H   0  0  0  0  0
    1.2961   -2.0270   -0.0656 H   0  0  0  0  0
    0.9795   -1.1642   -1.5557 H   0  0  0  0  0
    2.4869    0.2094   -0.2784 H   0  0  0  0  0
    0.4779    0.0261    2.0401 H   0  0  0  0  0
    1.7487    1.2078    1.9621 H   0  0  0  0  0
    2.3219   -1.8091    1.8632 H   0  0  0  0  0
    3.7729    1.0424    3.8339 H   0  0  0  0  0
    6.1300    1.7232    3.6964 H   0  0  0  0  0
    6.7175   -0.9955    0.3966 H   0  0  0  0  0
    4.3636   -1.6907    0.5474 H   0  0  0  0  0
    2.8066   -1.3850    4.1237 H   0  0  0  0  0
   -2.9380   -0.0987    0.7917 H   0  0  0  0  0
   -3.2255   -1.1009   -0.6125 H   0  0  0  0  0
   -4.0301   -0.1400   -2.7690 H   0  0  0  0  0
   -5.5518    1.5536   -3.7358 H   0  0  0  0  0
   -6.1168    3.6013   -2.4540 H   0  0  0  0  0
   -5.1610    3.9497   -0.1915 H   0  0  0  0  0
   -3.6672    2.2525    0.7994 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8 19  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 41  1  0  0  0
 14 42  1  0  0  0
 15 18  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL543437

>  <PubChem CID>
10473896

>  <Formula>
C21H24F3NO

>  <Molecular Weight>
363.424000

>  <IUPAC Name>
2-(1-benzylpiperidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethanol

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC1CC(C2=CC=C(C=C2)C(F)(F)F)O)CC3=CC=CC=C3

>  <Isomeric SMILES>
C1CN(CCC1CC(C2=CC=C(C=C2)C(F)(F)F)O)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C21H24F3NO/c22-21(23,24)19-8-6-18(7-9-19)20(26)14-16-10-12-25(13-11-16)15-17-4-2-1-3-5-17/h1-9,16,20,26H,10-15H2

>  <InChI Key>
CPZOJVSRXNVCFS-UHFFFAOYSA-N

