
 CHEMBL12726

 61 65  0  0  0  0  0  0  0  0999 V2000
   -3.3472    1.4106    2.5155 C   0  0  0  0  0
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    0.1425   -0.6028    6.2791 H   0  0  0  0  0
    1.0573   -2.5992    5.1489 H   0  0  0  0  0
    0.3335   -3.1942    2.8443 H   0  0  0  0  0
   -1.3923   -2.3309    0.8026 H   0  0  0  0  0
   -4.7014    1.4423   -1.4515 H   0  0  0  0  0
   -6.1133    1.5111   -0.4023 H   0  0  0  0  0
   -5.1390   -0.9119   -1.9585 H   0  0  0  0  0
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   -5.2258   -8.5832    3.6566 H   0  0  0  0  0
   -5.5249   -7.0109   -0.3334 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  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 14  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
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 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL12726

>  <PubChem CID>
44268163

>  <Formula>
C25H29F3N4

>  <Molecular Weight>
442.530000

>  <IUPAC Name>
2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CC2=C1C3=CC=CC=C3N2)CCCN4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F

>  <Isomeric SMILES>
C1CN(CC2=C1C3=CC=CC=C3N2)CCCN4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C25H29F3N4/c26-25(27,28)19-5-3-6-20(17-19)32-15-13-30(14-16-32)10-4-11-31-12-9-22-21-7-1-2-8-23(21)29-24(22)18-31/h1-3,5-8,17,29H,4,9-16,18H2

>  <InChI Key>
AGWOUMXKBMIRJT-UHFFFAOYSA-N

