
 SCHEMBL1704096

 65 68  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
SCHEMBL1704096

>  <PubChem CID>
15984994

>  <Formula>
C26H33N5O

>  <Molecular Weight>
431.584000

>  <IUPAC Name>
4-[[1-[2-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]acetyl]piperidin-4-yl]amino]benzonitrile

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CN(CCN1)CC2=CC=C(C=C2)CC(=O)N3CCC(CC3)NC4=CC=C(C=C4)C#N

>  <Isomeric SMILES>
C[C@H]1CN(CCN1)CC2=CC=C(C=C2)CC(=O)N3CCC(CC3)NC4=CC=C(C=C4)C#N

>  <InChI Std. ID>
InChI=1S/C26H33N5O/c1-20-18-30(15-12-28-20)19-23-4-2-21(3-5-23)16-26(32)31-13-10-25(11-14-31)29-24-8-6-22(17-27)7-9-24/h2-9,20,25,28-29H,10-16,18-19H2,1H3/t20-/m0/s1

>  <InChI Key>
AYNJWTFRFLRQPL-FQEVSTJZSA-N

