
 CHEMBL100497

 65 68  0  0  0  0  0  0  0  0999 V2000
    3.4518    2.5585   -4.6238 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL100497

>  <PubChem CID>
10389222

>  <Formula>
C28H31N5O

>  <Molecular Weight>
453.590000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)NCC4=CC=CC=C4

>  <Isomeric SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)NCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C28H31N5O/c1-22-25(13-8-14-30-22)27(20-29)32-15-17-33(18-16-32)28(34)19-26(24-11-6-3-7-12-24)31-21-23-9-4-2-5-10-23/h2-14,26-27,31H,15-19,21H2,1H3

>  <InChI Key>
JGAHZDPLEUWCNS-UHFFFAOYSA-N

