
 CHEMBL335853

 54 57  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL335853

>  <PubChem CID>
10454370

>  <Formula>
C25H24N4S

>  <Molecular Weight>
412.555000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C25H24N4S/c26-18-23(22-12-7-13-27-19-22)28-14-16-29(17-15-28)25(30)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,19,23-24H,14-17H2

>  <InChI Key>
DXCWINALYPMAAL-UHFFFAOYSA-N

