
 CHEMBL431049

 68 71  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL431049

>  <PubChem CID>
10097385

>  <Formula>
C29H31N5O3

>  <Molecular Weight>
497.599000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <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)OCC4=CC=CC=C4

>  <Isomeric SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C29H31N5O3/c1-22-25(13-8-14-31-22)27(20-30)33-15-17-34(18-16-33)28(35)19-26(24-11-6-3-7-12-24)32-29(36)37-21-23-9-4-2-5-10-23/h2-14,26-27H,15-19,21H2,1H3,(H,32,36)

>  <InChI Key>
GNVBBCNPKCDRQD-UHFFFAOYSA-N

