
 CHEMBL601857

 63 68  0  0  0  0  0  0  0  0999 V2000
    3.1931    5.2486    0.8444 C   0  0  0  0  0
    4.5148    4.5803    0.9662 C   0  0  0  0  0
    4.6918    3.3030    1.2197 N   0  0  0  0  0
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    9.0580    3.5074    0.6057 C   0  0  0  0  0
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    8.7604    5.7170    1.5133 C   0  0  0  0  0
   10.8099    7.3890    2.0431 Cl  0  0  0  0  0
   11.3659    2.5976    0.2316 C   0  0  0  0  0
   12.6642    2.6359    0.0040 N   0  0  0  0  0
   13.0691    1.3322   -0.1916 N   0  0  0  0  0
   11.9934    0.5863   -0.0490 C   0  0  0  0  0
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   11.3283   -1.4641    1.1571 C   0  0  0  0  0
   11.2240   -0.7928    2.1864 O   0  0  0  0  0
   10.9400   -2.8109    1.1336 N   0  0  0  0  0
   11.4095   -3.7660    0.1324 C   0  0  0  0  0
   10.4654   -4.9548   -0.0627 C   0  0  0  0  0
    9.0973   -4.7836    0.6126 C   0  0  0  0  0
    9.3100   -4.4266    2.0944 C   0  0  0  0  0
   10.3903   -3.3790    2.3517 C   0  0  0  0  0
    8.1545   -3.8985   -0.0763 N   0  0  0  0  0
    6.7744   -3.8364    0.2125 C   0  0  0  0  0
    6.1722   -2.9637   -0.6872 C   0  0  0  0  0
    7.1514   -2.4918   -1.5381 N   0  0  0  0  0
    8.3784   -3.0652   -1.2009 C   0  0  0  0  0
    9.4144   -2.8684   -1.8139 O   0  0  0  0  0
    4.8747   -2.6548   -0.7428 N   0  0  0  0  0
    4.1261   -3.2709    0.2019 C   0  0  0  0  0
    4.6317   -4.1681    1.1526 C   0  0  0  0  0
    5.9971   -4.4697    1.1557 C   0  0  0  0  0
    2.3866    4.5427    1.0667 H   0  0  0  0  0
    3.0381    5.6239   -0.1718 H   0  0  0  0  0
    3.1130    6.0828    1.5483 H   0  0  0  0  0
    6.4582    2.1420    1.4771 H   0  0  0  0  0
    4.9886    6.9686   -0.0580 H   0  0  0  0  0
    6.7361    6.7283   -0.2014 H   0  0  0  0  0
    6.0143    7.1934    1.3845 H   0  0  0  0  0
    8.6397    2.5627    0.2598 H   0  0  0  0  0
   12.0655    5.0464    1.0450 H   0  0  0  0  0
    8.1415    6.5060    1.9273 H   0  0  0  0  0
   12.8351   -1.3288   -0.3532 H   0  0  0  0  0
   11.1693   -1.1143   -0.9609 H   0  0  0  0  0
   12.3873   -4.1276    0.4746 H   0  0  0  0  0
   11.6017   -3.2765   -0.8241 H   0  0  0  0  0
   10.3594   -5.1860   -1.1289 H   0  0  0  0  0
   10.9506   -5.8386    0.3751 H   0  0  0  0  0
    8.6129   -5.7694    0.5805 H   0  0  0  0  0
    8.3794   -4.0995    2.5708 H   0  0  0  0  0
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   11.2248   -3.8255    2.9065 H   0  0  0  0  0
    6.9860   -1.8672   -2.3070 H   0  0  0  0  0
    3.0671   -3.0249    0.1824 H   0  0  0  0  0
    3.9629   -4.6216    1.8776 H   0  0  0  0  0
    6.4049   -5.1678    1.8755 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
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 21 23  1  0  0  0
 21 22  2  0  0  0
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 23 24  1  0  0  0
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 24 52  1  0  0  0
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 25 54  1  0  0  0
 26 27  1  0  0  0
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 26 55  1  0  0  0
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 27 57  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 29 33  1  0  0  0
 30 38  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 35  1  0  0  0
 32 33  1  0  0  0
 32 60  1  0  0  0
 33 34  2  0  0  0
 35 36  2  0  0  0
 36 37  1  0  0  0
 36 61  1  0  0  0
 37 38  2  0  0  0
 37 62  1  0  0  0
 38 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL601857

>  <PubChem CID>
25153832

>  <Formula>
C26H25ClN8O3

>  <Molecular Weight>
532.989000

>  <IUPAC Name>
1-[1-[2-[5-[3-chloro-5-(2,3-dimethylimidazol-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC=C(N1C)C2=CC(=CC(=C2)Cl)C3=NN=C(O3)CC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6

>  <Isomeric SMILES>
CC1=NC=C(N1C)C2=CC(=CC(=C2)Cl)C3=NN=C(O3)CC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6

>  <InChI Std. ID>
InChI=1S/C26H25ClN8O3/c1-15-29-14-21(33(15)2)16-10-17(12-18(27)11-16)25-32-31-22(38-25)13-23(36)34-8-5-19(6-9-34)35-20-4-3-7-28-24(20)30-26(35)37/h3-4,7,10-12,14,19H,5-6,8-9,13H2,1-2H3,(H,28,30,37)

>  <InChI Key>
CFQOXXLFJBIIEK-UHFFFAOYSA-N

