
 CHEMBL240996

 56 59  0  0  0  0  0  0  0  0999 V2000
    0.0645    1.3355   -0.0185 C   0  0  0  0  0
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    4.3015   -0.2793    3.4757 N   0  0  0  0  0
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    4.4379    0.0161    8.0765 C   0  0  0  0  0
    3.7795    0.5601    6.9740 C   0  0  0  0  0
    4.1378    0.0872    5.7260 C   0  0  0  0  0
    3.6172    0.4768    4.4124 C   0  0  0  0  0
    2.7438    1.3008    4.2351 O   0  0  0  0  0
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   -7.5912    2.0523   -2.1984 F   0  0  0  0  0
    0.3051    1.6284   -1.0495 H   0  0  0  0  0
    0.4391    2.1529    0.6103 H   0  0  0  0  0
   -1.8853    2.2049   -0.2773 H   0  0  0  0  0
   -1.7840    1.1615    1.1523 H   0  0  0  0  0
   -1.5772   -1.4240    0.7149 H   0  0  0  0  0
   -1.6763   -2.0062   -0.9330 H   0  0  0  0  0
    0.6791   -1.9747   -0.2948 H   0  0  0  0  0
    0.3896   -0.8284   -1.5692 H   0  0  0  0  0
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    1.3035    0.7155    2.1964 H   0  0  0  0  0
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   -4.0882    1.7625   -0.2276 H   0  0  0  0  0
  1  6  1  0  0  0
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  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
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  5 38  1  0  0  0
  6  7  1  0  0  0
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  7 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL240996

>  <PubChem CID>
44436308

>  <Formula>
C23H26F3N3O

>  <Molecular Weight>
417.476000

>  <IUPAC Name>
2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3H-isoindol-1-one

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CCCCN2CC3=CC=CC=C3C2=O)C4=CC=CC(=C4)C(F)(F)F

>  <Isomeric SMILES>
C1CN(CCN1CCCCN2CC3=CC=CC=C3C2=O)C4=CC=CC(=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H26F3N3O/c24-23(25,26)19-7-5-8-20(16-19)28-14-12-27(13-15-28)10-3-4-11-29-17-18-6-1-2-9-21(18)22(29)30/h1-2,5-9,16H,3-4,10-15,17H2

>  <InChI Key>
CROXIASATJXZSZ-UHFFFAOYSA-N

