
 CHEMBL116233

 60 61  0  0  0  0  0  0  0  0999 V2000
    0.7674    0.8977    1.3613 C   0  0  0  0  0
   -0.7545    0.7726    1.4228 C   0  0  0  0  0
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    3.0615    2.0007   -2.6119 O   0  0  0  0  0
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    2.5164   -0.3216    1.1705 H   0  0  0  0  0
    0.6468   -1.6502    3.0032 H   0  0  0  0  0
    1.1786   -1.9073    5.1805 H   0  0  0  0  0
    4.1780   -1.2625    5.5886 H   0  0  0  0  0
    3.2538   -4.3706    6.0167 H   0  0  0  0  0
    3.0518   -5.7019    8.0899 H   0  0  0  0  0
    2.7588   -4.5662   10.2768 H   0  0  0  0  0
    2.6650   -2.0888   10.3853 H   0  0  0  0  0
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    3.9556    1.6311   -2.4555 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
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  2 36  1  0  0  0
  3  4  1  0  0  0
  3 18  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 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
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  8 10  1  0  0  0
  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL116233

>  <PubChem CID>
44341014

>  <Formula>
C25H28N2O5

>  <Molecular Weight>
436.508000

>  <IUPAC Name>
(E)-N-(1-benzylpiperidin-4-yl)-3-phenylprop-2-enamide;(E)-but-2-enedioic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC1NC(=O)C=CC2=CC=CC=C2)CC3=CC=CC=C3.C(=CC(=O)O)C(=O)O

>  <Isomeric SMILES>
C1CN(CCC1NC(=O)/C=C/C2=CC=CC=C2)CC3=CC=CC=C3.C(=C/C(=O)O)\C(=O)O

>  <InChI Std. ID>
InChI=1S/C21H24N2O.C4H4O4/c24-21(12-11-18-7-3-1-4-8-18)22-20-13-15-23(16-14-20)17-19-9-5-2-6-10-19;5-3(6)1-2-4(7)8/h1-12,20H,13-17H2,(H,22,24);1-2H,(H,5,6)(H,7,8)/b12-11+;2-1+

>  <InChI Key>
AFLDFPZVFGTFPO-FBMYCXESSA-N

