
 CHEMBL396748

 59 62  0  0  0  0  0  0  0  0999 V2000
   13.2719   -1.3007   -2.6340 C   0  0  0  0  0
   12.2420   -0.1950   -2.8808 C   0  0  0  0  0
   11.2652   -0.5826   -4.0002 C   0  0  0  0  0
   10.1958   -1.5709   -3.5260 C   0  0  0  0  0
    9.4420   -1.1073   -2.3499 N   0  0  0  0  0
   10.3759   -0.8338   -1.2442 C   0  0  0  0  0
   11.4849    0.1671   -1.5937 C   0  0  0  0  0
    8.5740    0.0588   -2.6237 C   0  0  0  0  0
    7.4277   -0.2060   -3.6188 C   0  0  0  0  0
    6.6901    0.9995   -3.8866 O   0  0  0  0  0
    7.2752    1.8519   -4.7942 C   0  0  0  0  0
    7.3366    3.2109   -4.4674 C   0  0  0  0  0
    7.9068    4.1010   -5.3778 C   0  0  0  0  0
    8.3900    3.6424   -6.6126 C   0  0  0  0  0
    8.3079    2.2885   -6.9710 C   0  0  0  0  0
    7.7171    1.4126   -6.0501 C   0  0  0  0  0
    8.8087    1.8315   -8.2253 N   0  0  0  0  0
    9.4134    2.7257   -9.1928 C   0  0  0  0  0
    9.7914    1.8179  -10.3154 C   0  0  0  0  0
    9.4353    0.4953  -10.0250 C   0  0  0  0  0
    8.8416    0.5061   -8.6741 C   0  0  0  0  0
    8.4938   -0.5082   -8.1019 O   0  0  0  0  0
    9.6662   -0.5388  -10.9249 C   0  0  0  0  0
   10.3020   -0.1829  -12.1366 C   0  0  0  0  0
   10.6720    1.1406  -12.4222 C   0  0  0  0  0
   10.4125    2.1564  -11.5068 C   0  0  0  0  0
    9.3056   -1.9878  -10.7327 C   0  0  0  0  0
    8.5449   -2.4432  -11.7743 F   0  0  0  0  0
   10.4184   -2.7801  -10.7387 F   0  0  0  0  0
    8.6180   -2.3318   -9.6219 F   0  0  0  0  0
    6.8791    3.5742   -3.2277 O   0  0  0  0  0
    6.3487    4.8899   -3.1263 C   0  0  0  0  0
   14.0006   -0.9857   -1.8796 H   0  0  0  0  0
   13.8248   -1.5220   -3.5535 H   0  0  0  0  0
   12.8098   -2.2295   -2.2876 H   0  0  0  0  0
   12.8018    0.6907   -3.2081 H   0  0  0  0  0
   11.8111   -1.0150   -4.8473 H   0  0  0  0  0
   10.7824    0.3238   -4.3857 H   0  0  0  0  0
    9.5253   -1.8154   -4.3554 H   0  0  0  0  0
   10.6728   -2.5273   -3.2744 H   0  0  0  0  0
    9.8244   -0.4783   -0.3648 H   0  0  0  0  0
   10.8310   -1.7822   -0.9305 H   0  0  0  0  0
   11.0464    1.1658   -1.7103 H   0  0  0  0  0
   12.1842    0.2424   -0.7520 H   0  0  0  0  0
    9.1556    0.9253   -2.9554 H   0  0  0  0  0
    8.1011    0.3761   -1.6840 H   0  0  0  0  0
    6.7206   -0.9115   -3.1671 H   0  0  0  0  0
    7.7711   -0.6786   -4.5406 H   0  0  0  0  0
    8.0081    5.1561   -5.1446 H   0  0  0  0  0
    8.8299    4.3804   -7.2768 H   0  0  0  0  0
    7.5628    0.3724   -6.3069 H   0  0  0  0  0
    8.6816    3.4699   -9.5229 H   0  0  0  0  0
   10.3035    3.1942   -8.7605 H   0  0  0  0  0
   10.5141   -0.9557  -12.8778 H   0  0  0  0  0
   11.1618    1.3701  -13.3668 H   0  0  0  0  0
   10.6950    3.1815  -11.7273 H   0  0  0  0  0
    5.7797    4.9492   -2.1933 H   0  0  0  0  0
    5.6627    5.1156   -3.9503 H   0  0  0  0  0
    7.1537    5.6292   -3.0725 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
 10 11  1  0  0  0
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 11 16  1  0  0  0
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 32 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL396748

>  <PubChem CID>
17989823

>  <Formula>
C24H27F3N2O3

>  <Molecular Weight>
448.486000

>  <IUPAC Name>
2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-(trifluoromethyl)-3H-isoindol-1-one

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1CCN(CC1)CCOC2=C(C=CC(=C2)N3CC4=C(C3=O)C(=CC=C4)C(F)(F)F)OC

>  <Isomeric SMILES>
CC1CCN(CC1)CCOC2=C(C=CC(=C2)N3CC4=C(C3=O)C(=CC=C4)C(F)(F)F)OC

>  <InChI Std. ID>
InChI=1S/C24H27F3N2O3/c1-16-8-10-28(11-9-16)12-13-32-21-14-18(6-7-20(21)31-2)29-15-17-4-3-5-19(24(25,26)27)22(17)23(29)30/h3-7,14,16H,8-13,15H2,1-2H3

>  <InChI Key>
APEDIPJHWNTQGP-UHFFFAOYSA-N

