
 CHEMBL345711

 62 66  0  0  0  0  0  0  0  0999 V2000
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  1  6  1  0  0  0
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  6  7  1  0  0  0
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  7 22  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL345711

>  <PubChem CID>
131871

>  <Formula>
C28H29F3N2

>  <Molecular Weight>
450.549000

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

>  <XlogP>
6.300

>  <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]([C@H]2C(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-KAYWLYCHSA-N

