
 CHEMBL426216

 63 65  0  0  0  0  0  0  0  0999 V2000
    3.9267   -1.3153    3.3138 C   0  0  0  0  0
    3.9369   -0.8460    1.9670 O   0  0  0  0  0
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    6.9183   -6.8963    2.5944 C   0  0  0  0  0
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    8.7571   -5.8276    4.9485 C   0  0  0  0  0
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    9.3927   -4.9817    7.2062 N   0  0  0  0  0
   -0.2148    3.0567    0.4147 Cl  0  0  0  0  0
    0.8304    2.6626    3.2468 N   0  0  0  0  0
    4.5315   -2.2259    3.3525 H   0  0  0  0  0
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    4.3865   -0.5808    3.9822 H   0  0  0  0  0
    2.7099    0.8996    3.6372 H   0  0  0  0  0
    1.2660    1.2020   -1.0933 H   0  0  0  0  0
    4.6087   -1.4276    0.3681 H   0  0  0  0  0
    4.7197   -1.7109   -2.5864 H   0  0  0  0  0
    6.8491   -1.2653   -1.2696 H   0  0  0  0  0
    6.8895   -2.6519   -2.3578 H   0  0  0  0  0
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    4.3762   -5.4734   -0.6380 H   0  0  0  0  0
    4.3512   -4.0883    0.4587 H   0  0  0  0  0
    4.5904   -4.0806   -2.5901 H   0  0  0  0  0
    3.2062   -3.5367   -1.6481 H   0  0  0  0  0
    7.8677   -5.5537    0.3233 H   0  0  0  0  0
    6.4626   -6.5046    0.0061 H   0  0  0  0  0
    5.3075   -5.5946    2.0323 H   0  0  0  0  0
    6.6201   -7.7608    1.9892 H   0  0  0  0  0
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    8.7460   -7.8273    3.2821 H   0  0  0  0  0
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    1.4231    2.8969    4.0365 H   0  0  0  0  0
    0.3335    3.4742    2.8803 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL426216

>  <PubChem CID>
44386218

>  <Formula>
C21H34ClN5O2

>  <Molecular Weight>
423.986000

>  <IUPAC Name>
4-amino-N-[1-[[1-(2-aminoethyl)piperidin-4-yl]methyl]piperidin-4-yl]-5-chloro-2-methoxybenzamide

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3CCN(CC3)CCN)Cl)N

>  <Isomeric SMILES>
COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3CCN(CC3)CCN)Cl)N

>  <InChI Std. ID>
InChI=1S/C21H34ClN5O2/c1-29-20-13-19(24)18(22)12-17(20)21(28)25-16-4-9-27(10-5-16)14-15-2-7-26(8-3-15)11-6-23/h12-13,15-16H,2-11,14,23-24H2,1H3,(H,25,28)

>  <InChI Key>
DCUVLBUVWCWEND-UHFFFAOYSA-N

