
 CHEMBL100547

 62 65  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL100547

>  <PubChem CID>
10048850

>  <Formula>
C27H29N5O

>  <Molecular Weight>
439.563000

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

>  <XlogP>
4.0

>  <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)NC4=CC=CC=C4

>  <Isomeric SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)NC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C27H29N5O/c1-21-24(13-8-14-29-21)26(20-28)31-15-17-32(18-16-31)27(33)19-25(22-9-4-2-5-10-22)30-23-11-6-3-7-12-23/h2-14,25-26,30H,15-19H2,1H3

>  <InChI Key>
HBGPXVSHANSTKF-UHFFFAOYSA-N

