
 CHEMBL423711

 59 62  0  0  0  0  0  0  0  0999 V2000
    0.7958    1.7220   -0.5604 C   0  0  0  0  0
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    4.7776    3.3354    3.0561 C   0  0  0  0  0
    5.8976    3.6303    3.0534 N   0  0  0  0  0
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    1.1887    1.8232   -1.5818 H   0  0  0  0  0
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  1  6  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL423711

>  <PubChem CID>
9980372

>  <Formula>
C28H26N4O

>  <Molecular Weight>
434.543000

>  <IUPAC Name>
3-[cyano-[4-(3,3-diphenylpropanoyl)piperazin-1-yl]methyl]benzonitrile

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C28H26N4O/c29-20-22-8-7-13-25(18-22)27(21-30)31-14-16-32(17-15-31)28(33)19-26(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-13,18,26-27H,14-17,19H2

>  <InChI Key>
DYSMKZWCHPKQDB-UHFFFAOYSA-N

