
 CHEMBL103761

 78 82  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL103761

>  <PubChem CID>
10370152

>  <Formula>
C35H37N5O

>  <Molecular Weight>
543.715000

>  <IUPAC Name>
2-[4-[3-(dibenzylamino)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methylpyridin-3-yl)acetonitrile

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)N(CC4=CC=CC=C4)CC5=CC=CC=C5

>  <Isomeric SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)N(CC4=CC=CC=C4)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C35H37N5O/c1-28-32(18-11-19-37-28)34(25-36)38-20-22-39(23-21-38)35(41)24-33(31-16-9-4-10-17-31)40(26-29-12-5-2-6-13-29)27-30-14-7-3-8-15-30/h2-19,33-34H,20-24,26-27H2,1H3

>  <InChI Key>
KQTJSYVENWVUJJ-UHFFFAOYSA-N

