
 CHEMBL1823359

 80 84  0  0  0  0  0  0  0  0999 V2000
    3.7583    0.3060    3.3007 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1823359

>  <PubChem CID>
56680425

>  <Formula>
C36H37N5O2

>  <Molecular Weight>
571.725000

>  <IUPAC Name>
N-[3-cyano-4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-phenylbenzamide

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)C(=O)C(C1=CC=CC=C1)N2CCN(CC2)C3=C(C=C(C=C3)NC(=O)C4=CC=CC=C4C5=CC=CC=C5)C#N

>  <Isomeric SMILES>
CCN(CC)C(=O)C(C1=CC=CC=C1)N2CCN(CC2)C3=C(C=C(C=C3)NC(=O)C4=CC=CC=C4C5=CC=CC=C5)C#N

>  <InChI Std. ID>
InChI=1S/C36H37N5O2/c1-3-39(4-2)36(43)34(28-15-9-6-10-16-28)41-23-21-40(22-24-41)33-20-19-30(25-29(33)26-37)38-35(42)32-18-12-11-17-31(32)27-13-7-5-8-14-27/h5-20,25,34H,3-4,21-24H2,1-2H3,(H,38,42)

>  <InChI Key>
AGCHZCQJRQROCK-UHFFFAOYSA-N

