
 CHEMBL103801

 62 65  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL103801

>  <PubChem CID>
10365930

>  <Formula>
C27H29N5O

>  <Molecular Weight>
439.563000

>  <IUPAC Name>
2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C27H29N5O/c28-20-25(24-12-7-14-29-21-24)31-16-18-32(19-17-31)26(33)13-15-30-27(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-12,14,21,25,27,30H,13,15-19H2

>  <InChI Key>
HDVFVJWHMDUXDW-UHFFFAOYSA-N

