
 CHEMBL3216401

 64 65  0  0  0  0  0  0  0  0999 V2000
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    4.4275   -0.6860   -3.8364 Cl  0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3216401

>  <PubChem CID>
90664768

>  <Formula>
C27H30Cl2N4O

>  <Molecular Weight>
497.464000

>  <IUPAC Name>
2-[4-(2-benzyl-3-phenylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1C(C#N)C2=CN=CC=C2)C(=O)C(CC3=CC=CC=C3)CC4=CC=CC=C4.Cl.Cl

>  <Isomeric SMILES>
C1CN(CCN1C(C#N)C2=CN=CC=C2)C(=O)C(CC3=CC=CC=C3)CC4=CC=CC=C4.Cl.Cl

>  <InChI Std. ID>
InChI=1S/C27H28N4O.2ClH/c28-20-26(24-12-7-13-29-21-24)30-14-16-31(17-15-30)27(32)25(18-22-8-3-1-4-9-22)19-23-10-5-2-6-11-23;;/h1-13,21,25-26H,14-19H2;2*1H

>  <InChI Key>
FBYJESNYNLMZSB-UHFFFAOYSA-N

