
 CHEMBL340989

 61 64  0  0  0  0  0  0  0  0999 V2000
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    2.4415    1.7627    4.8300 H   0  0  0  0  0
    2.1203    3.1360    0.9638 H   0  0  0  0  0
    0.0996    1.7798    0.5306 H   0  0  0  0  0
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   -5.9083    1.4274   -4.1916 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL340989

>  <PubChem CID>
9981360

>  <Formula>
C27H27N5O2

>  <Molecular Weight>
453.546000

>  <IUPAC Name>
N-[2-[4-[cyano(pyridin-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2,2-diphenylacetamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1C(C#N)C2=CC=NC=C2)C(=O)CNC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CN(CCN1C(C#N)C2=CC=NC=C2)C(=O)CNC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C27H27N5O2/c28-19-24(21-11-13-29-14-12-21)31-15-17-32(18-16-31)25(33)20-30-27(34)26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,24,26H,15-18,20H2,(H,30,34)

>  <InChI Key>
IPOCEWGZFJGJBN-UHFFFAOYSA-N

