
 CHEMBL3235258

 53 56  0  0  0  0  0  0  0  0999 V2000
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    3.5351    1.4262    0.2483 C   0  0  0  0  0
    3.7089    1.1111    1.4242 O   0  0  0  0  0
    4.3455    2.5621   -0.2558 C   0  0  0  0  0
    3.8246    3.7016   -0.8867 C   0  0  0  0  0
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    8.0954    3.3146   -0.3512 C   0  0  0  0  0
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    0.6054    4.7738   -1.5952 C   0  0  0  0  0
    0.3770    3.9247   -0.5128 C   0  0  0  0  0
    1.5330    3.4139   -0.0933 N   0  0  0  0  0
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    7.4487   -2.7907   -2.3324 O   0  0  0  0  0
    0.0611    0.6889    0.1115 H   0  0  0  0  0
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    2.0667   -0.4548    1.0108 H   0  0  0  0  0
    1.9054   -2.5656   -0.3263 H   0  0  0  0  0
    3.5147   -1.8535   -0.2886 H   0  0  0  0  0
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    8.5979    2.9735   -1.2593 H   0  0  0  0  0
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  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3235258

>  <PubChem CID>
90654346

>  <Formula>
C23H23N5O2

>  <Molecular Weight>
401.470000

>  <IUPAC Name>
3-[2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethynyl]-1H-pyridin-4-one

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CCC(CN1C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3)C#CC4=CNC=CC4=O

>  <Isomeric SMILES>
C[C@@H]1CC[C@H](CN1C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3)C#CC4=CNC=CC4=O

>  <InChI Std. ID>
InChI=1S/C23H23N5O2/c1-16-3-8-21(28-25-11-12-26-28)20(13-16)23(30)27-15-18(5-4-17(27)2)6-7-19-14-24-10-9-22(19)29/h3,8-14,17-18H,4-5,15H2,1-2H3,(H,24,29)/t17-,18+/m1/s1

>  <InChI Key>
AFSMIXILBLVITN-MSOLQXFVSA-N

