
 CHEMBL100281

 64 67  0  0  0  0  0  0  0  0999 V2000
    5.2300    2.0262   -1.3644 C   0  0  0  0  0
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  1  2  1  0  0  0
  1 37  1  0  0  0
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  1 39  1  0  0  0
  2  3  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL100281

>  <PubChem CID>
10458039

>  <Formula>
C27H28N6O3

>  <Molecular Weight>
484.560000

>  <IUPAC Name>
N-[3-[4-[cyano-(2-methylpyridin-3-yl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-2-oxo-1H-pyridine-3-carboxamide

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)NC(=O)C4=CC=CNC4=O

>  <Isomeric SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)NC(=O)C4=CC=CNC4=O

>  <InChI Std. ID>
InChI=1S/C27H28N6O3/c1-19-21(9-5-11-29-19)24(18-28)32-13-15-33(16-14-32)25(34)17-23(20-7-3-2-4-8-20)31-27(36)22-10-6-12-30-26(22)35/h2-12,23-24H,13-17H2,1H3,(H,30,35)(H,31,36)

>  <InChI Key>
JTDXUFVQNLHQCS-UHFFFAOYSA-N

