
 CHEMBL241117

 64 68  0  0  0  0  0  0  0  0999 V2000
   -1.1819   -4.1304    0.8537 C   0  0  0  0  0
    0.1607   -3.7118    0.2532 C   0  0  0  0  0
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    1.1670   -2.6242    3.0575 C   0  0  0  0  0
    1.7989   -3.6577    2.8542 O   0  0  0  0  0
    1.0075   -2.0620    4.3308 N   0  0  0  0  0
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    1.1889   -0.8986    7.0426 C   0  0  0  0  0
    1.2959   -2.3978    6.7747 C   0  0  0  0  0
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    2.4676   -0.2827    7.3845 N   0  0  0  0  0
    2.9311   -0.1262    8.7087 C   0  0  0  0  0
    4.2244    0.3823    8.6644 C   0  0  0  0  0
    4.5747    0.5312    7.3364 N   0  0  0  0  0
    3.5205    0.1101    6.5238 C   0  0  0  0  0
    3.5541    0.1000    5.3041 O   0  0  0  0  0
    4.9988    0.6599    9.7171 N   0  0  0  0  0
    4.4121    0.4018   10.9109 C   0  0  0  0  0
    3.1172   -0.1110   11.0646 C   0  0  0  0  0
    2.3493   -0.3877    9.9296 C   0  0  0  0  0
   -1.3477   -5.1787    0.5718 H   0  0  0  0  0
   -1.1163   -4.1256    1.9488 H   0  0  0  0  0
    0.1055   -3.7934   -0.8402 H   0  0  0  0  0
    0.9065   -4.4515    0.5700 H   0  0  0  0  0
    1.7324   -2.2495    0.4010 H   0  0  0  0  0
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   -5.5173   -2.7697    2.6273 H   0  0  0  0  0
   -7.6143   -1.6496    1.9736 H   0  0  0  0  0
   -8.2810   -1.5402   -0.4129 H   0  0  0  0  0
   -6.8452   -2.5764   -2.1497 H   0  0  0  0  0
   -4.7469   -3.7078   -1.5162 H   0  0  0  0  0
    0.0966   -1.0824    2.2300 H   0  0  0  0  0
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    1.6147   -0.0870    4.1090 H   0  0  0  0  0
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    1.7604   -3.7971    5.2354 H   0  0  0  0  0
    5.4680    0.8570    7.0122 H   0  0  0  0  0
    5.0256    0.6214   11.7818 H   0  0  0  0  0
    2.7201   -0.2908   12.0593 H   0  0  0  0  0
    1.3482   -0.7868   10.0286 H   0  0  0  0  0
  1  8  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  3 39  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  2  0  0  0
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 25 26  1  0  0  0
 25 29  1  0  0  0
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 27 28  1  0  0  0
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 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL241117

>  <PubChem CID>
23656753

>  <Formula>
C25H30N6O3

>  <Molecular Weight>
462.554000

>  <IUPAC Name>
N-[(3R)-6-benzyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC(C(=O)NCC1CC2=CC=CC=C2)NC(=O)N3CCC(CC3)N4C5=C(NC4=O)N=CC=C5

>  <Isomeric SMILES>
C1CC(CNC(=O)[C@@H]1NC(=O)N2CCC(CC2)N3C4=C(NC3=O)N=CC=C4)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C25H30N6O3/c32-23-20(9-8-18(16-27-23)15-17-5-2-1-3-6-17)28-24(33)30-13-10-19(11-14-30)31-21-7-4-12-26-22(21)29-25(31)34/h1-7,12,18-20H,8-11,13-16H2,(H,27,32)(H,28,33)(H,26,29,34)/t18?,20-/m1/s1

>  <InChI Key>
AKEVIWRLWQZPHU-ROPPNANJSA-N

