
 CHEMBL103561

 65 68  0  0  0  0  0  0  0  0999 V2000
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   -1.8840    1.8774    0.2023 H   0  0  0  0  0
   -0.1133   -3.1063   -1.1229 H   0  0  0  0  0
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  1  2  1  0  0  0
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  1 37  1  0  0  0
  2  3  2  0  0  0
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  5  6  1  0  0  0
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  9 10  3  0  0  0
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M  END

>  <Chemical Name>
CHEMBL103561

>  <PubChem CID>
10095446

>  <Formula>
C28H31N5O

>  <Molecular Weight>
453.590000

>  <IUPAC Name>
2-[4-[2-(1,1-diphenylethylamino)acetyl]piperazin-1-yl]-2-(2-methylpyridin-3-yl)acetonitrile

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CNC(C)(C3=CC=CC=C3)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CNC(C)(C3=CC=CC=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C28H31N5O/c1-22-25(14-9-15-30-22)26(20-29)32-16-18-33(19-17-32)27(34)21-31-28(2,23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-15,26,31H,16-19,21H2,1-2H3

>  <InChI Key>
BSMSADGDBGATQD-UHFFFAOYSA-N

