
 CHEMBL3361417

 62 64  0  0  0  0  0  0  0  0999 V2000
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    0.7936   -6.7713   -0.0767 H   0  0  0  0  0
    0.4749   -6.4221   -2.5117 H   0  0  0  0  0
    0.6015   -4.1322   -3.4607 H   0  0  0  0  0
    1.0434   -2.2006   -1.9922 H   0  0  0  0  0
   -1.8052   -0.3280   -1.9693 H   0  0  0  0  0
   -0.2018    0.3126   -1.6904 H   0  0  0  0  0
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   -5.6075   -0.9394   -0.9324 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
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 24 25  1  0  0  0
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 29 30  2  0  0  0
 29 61  1  0  0  0
 30 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3361417

>  <PubChem CID>
118724978

>  <Formula>
C23H32N6O

>  <Molecular Weight>
408.550000

>  <IUPAC Name>
N-[[1-benzyl-3-(benzylamino)piperidin-3-yl]methyl]-2-(diaminomethylideneamino)acetamide

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC(CN(C1)CC2=CC=CC=C2)(CNC(=O)CN=C(N)N)NCC3=CC=CC=C3

>  <Isomeric SMILES>
C1CC(CN(C1)CC2=CC=CC=C2)(CNC(=O)CN=C(N)N)NCC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C23H32N6O/c24-22(25)26-15-21(30)27-17-23(28-14-19-8-3-1-4-9-19)12-7-13-29(18-23)16-20-10-5-2-6-11-20/h1-6,8-11,28H,7,12-18H2,(H,27,30)(H4,24,25,26)

>  <InChI Key>
KTOXXPQPJXGXPZ-UHFFFAOYSA-N

