
 CHEMBL1223966

 72 76  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1223966

>  <PubChem CID>
11634823

>  <Formula>
C31H34N6O

>  <Molecular Weight>
506.654000

>  <IUPAC Name>
N-[3-[1-[3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide

>  <XlogP>
4.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)NC1=CC=CC(=C1)C2CCN(CC2)CCCNC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)C#N

>  <Isomeric SMILES>
CC(=O)NC1=CC=CC(=C1)C2CCN(CC2)CCCNC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)C#N

>  <InChI Std. ID>
InChI=1S/C31H34N6O/c1-23(38)34-28-7-4-6-27(20-28)26-14-18-36(19-15-26)17-5-16-33-31-35-29-8-2-3-9-30(29)37(31)22-25-12-10-24(21-32)11-13-25/h2-4,6-13,20,26H,5,14-19,22H2,1H3,(H,33,35)(H,34,38)

>  <InChI Key>
AJAYHXDWVNTBJG-UHFFFAOYSA-N

