
 CHEMBL3361410

 62 64  0  0  0  0  0  0  0  0999 V2000
    0.4392    1.4039    0.3255 C   0  0  0  0  0
   -1.0678    1.3737    0.5681 C   0  0  0  0  0
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    2.7783   -0.4517   -6.1852 N   0  0  0  0  0
    1.5548   -0.2106    1.8996 N   0  0  0  0  0
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    0.5969    1.7758   -0.6970 H   0  0  0  0  0
    0.8972    2.1471    0.9905 H   0  0  0  0  0
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   -1.2936    1.1914    1.6237 H   0  0  0  0  0
   -1.5114   -1.2381    1.0591 H   0  0  0  0  0
   -1.6933   -1.7001   -0.6190 H   0  0  0  0  0
    0.6290   -2.0751    0.1937 H   0  0  0  0  0
    0.4527   -1.0853   -1.2371 H   0  0  0  0  0
    3.0348    1.0215   -0.0226 H   0  0  0  0  0
    2.3166    0.1823   -1.3958 H   0  0  0  0  0
    3.5784   -1.1290    0.9859 H   0  0  0  0  0
    2.3933   -1.7886   -2.3764 H   0  0  0  0  0
    3.4954   -3.1273   -2.5660 H   0  0  0  0  0
    5.4046   -1.6290   -2.9579 H   0  0  0  0  0
    4.4633   -0.2025   -2.6310 H   0  0  0  0  0
    3.0591    1.0022   -3.4674 H   0  0  0  0  0
    2.4336    1.4433   -4.9423 H   0  0  0  0  0
    3.1150   -1.3196   -6.5932 H   0  0  0  0  0
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   -5.2181    4.5647    0.5823 H   0  0  0  0  0
   -4.0859    2.5227    1.3872 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 24  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 37  1  0  0  0
  5 38  1  0  0  0
  6 17  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 24 25  1  0  0  0
 24 56  1  0  0  0
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 25 30  1  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
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 28 29  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>
CHEMBL3361410

>  <PubChem CID>
118724970

>  <Formula>
C23H32N6O

>  <Molecular Weight>
408.550000

>  <IUPAC Name>
N-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-3-(diaminomethylideneamino)propanamide

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCC1(CNC(=O)CCN=C(N)N)NC2=CC=CC=C2)CC3=CC=CC=C3

>  <Isomeric SMILES>
C1CN(CCC1(CNC(=O)CCN=C(N)N)NC2=CC=CC=C2)CC3=CC=CC=C3

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

>  <InChI Key>
ONJQOYLIRUQAHS-UHFFFAOYSA-N

