
 CHEMBL3728505

 62 66  0  0  0  0  0  0  0  0999 V2000
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    5.5072   -2.7443    3.4759 F   0  0  0  0  0
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    0.8818    2.0881    0.7482 H   0  0  0  0  0
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  1  2  1  0  0  0
  1  6  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
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  4 38  1  0  0  0
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  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 16  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3728505

>  <PubChem CID>
46221498

>  <Formula>
C28H29F3N2

>  <Molecular Weight>
450.549000

>  <IUPAC Name>
(3R)-2-benzhydryl-N-[[2-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN2CCC1C(C2C(C3=CC=CC=C3)C4=CC=CC=C4)NCC5=CC=CC=C5C(F)(F)F

>  <Isomeric SMILES>
C1CN2CCC1[C@H](C2C(C3=CC=CC=C3)C4=CC=CC=C4)NCC5=CC=CC=C5C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C28H29F3N2/c29-28(30,31)24-14-8-7-13-23(24)19-32-26-22-15-17-33(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,32H,15-19H2/t26-,27?/m1/s1

>  <InChI Key>
SJOKZBTYGQAZNH-AVJYQCBHSA-N

