
 CHEMBL100190

 61 64  0  0  0  0  0  0  0  0999 V2000
    4.2835    0.1997   -1.1176 C   0  0  0  0  0
    4.2798    0.4925    0.3563 C   0  0  0  0  0
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   -4.7292   -3.8753    0.1143 O   0  0  0  0  0
    4.6469    1.0633   -1.6809 H   0  0  0  0  0
    3.2903   -0.0857   -1.4717 H   0  0  0  0  0
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    2.9312    2.3551    2.8630 H   0  0  0  0  0
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    0.6358    1.1169    1.5815 H   0  0  0  0  0
    1.1536   -0.3376    0.7232 H   0  0  0  0  0
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   -4.4119   -5.9703    1.8680 H   0  0  0  0  0
   -3.5551   -4.5606    2.5750 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
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  1 35  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
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  3  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
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 31 32  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL100190

>  <PubChem CID>
10365462

>  <Formula>
C25H29N5O2

>  <Molecular Weight>
431.540000

>  <IUPAC Name>
2-(2-methylpyridin-3-yl)-2-[4-[3-(2-oxopyrrolidin-1-yl)-3-phenylpropanoyl]piperazin-1-yl]acetonitrile

>  <XlogP>
1.4

>  <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=O

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

>  <InChI Std. ID>
InChI=1S/C25H29N5O2/c1-19-21(9-5-11-27-19)23(18-26)28-13-15-29(16-14-28)25(32)17-22(20-7-3-2-4-8-20)30-12-6-10-24(30)31/h2-5,7-9,11,22-23H,6,10,12-17H2,1H3

>  <InChI Key>
DJFOZVOJJFSISR-UHFFFAOYSA-N

