
 CHEMBL3729794

 59 63  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3729794

>  <PubChem CID>
46221497

>  <Formula>
C28H28N2O

>  <Molecular Weight>
408.545000

>  <IUPAC Name>
3-[[(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]benzonitrile

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN2CCC1C(C2C(C3=CC=CC=C3)C4=CC=CC=C4)OCC5=CC=CC(=C5)C#N

>  <Isomeric SMILES>
C1CN2CCC1[C@H](C2C(C3=CC=CC=C3)C4=CC=CC=C4)OCC5=CC=CC(=C5)C#N

>  <InChI Std. ID>
InChI=1S/C28H28N2O/c29-19-21-8-7-9-22(18-21)20-31-28-25-14-16-30(17-15-25)27(28)26(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-13,18,25-28H,14-17,20H2/t27?,28-/m1/s1

>  <InChI Key>
UTAKSYGAZXEURO-PLYLYKGUSA-N

