
 CHEMBL103287

 62 65  0  0  0  0  0  0  0  0999 V2000
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    0.1010    1.4587   -1.3537 H   0  0  0  0  0
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   -4.6242   -3.7979    0.8642 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
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  3  8  1  0  0  0
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  5  6  1  0  0  0
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  6  7  2  0  0  0
  6 37  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  3  0  0  0
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M  END

>  <Chemical Name>
CHEMBL103287

>  <PubChem CID>
9979382

>  <Formula>
C25H31N5O

>  <Molecular Weight>
417.557000

>  <IUPAC Name>
2-(2-methylpyridin-3-yl)-2-[4-(3-phenyl-3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]acetonitrile

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)N4CCCC4

>  <Isomeric SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)N4CCCC4

>  <InChI Std. ID>
InChI=1S/C25H31N5O/c1-20-22(10-7-11-27-20)24(19-26)29-14-16-30(17-15-29)25(31)18-23(28-12-5-6-13-28)21-8-3-2-4-9-21/h2-4,7-11,23-24H,5-6,12-18H2,1H3

>  <InChI Key>
FYFQQYNMAZJMLD-UHFFFAOYSA-N

