
 CHEMBL363660

 57 61  0  0  0  0  0  0  0  0999 V2000
   -1.0943    0.2610   -0.3327 C   0  0  0  0  0
   -0.2908   -0.6816   -1.1176 N   0  0  0  0  0
    1.0614   -0.9416   -0.5884 C   0  0  0  0  0
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    4.7515   -3.3725    0.3997 C   0  0  0  0  0
    4.5843   -4.4352    1.4185 N   0  0  0  0  0
    3.6351   -4.0266    2.4774 C   0  0  0  0  0
    2.2766   -3.6400    1.8493 C   0  0  0  0  0
    5.8279   -4.9490    1.8455 C   0  0  0  0  0
    6.4729   -4.6214    3.0539 C   0  0  0  0  0
    7.7100   -5.1611    3.4009 C   0  0  0  0  0
    8.3228   -6.0530    2.5360 C   0  0  0  0  0
    7.7236   -6.4094    1.3373 C   0  0  0  0  0
    6.4850   -5.8570    0.9941 C   0  0  0  0  0
    9.5114   -6.5772    2.8627 F   0  0  0  0  0
    5.9300   -3.7459    3.9139 F   0  0  0  0  0
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   -1.5357   -4.1476   -5.5580 C   0  0  0  0  0
   -2.6253   -3.4619   -5.1705 N   0  0  0  0  0
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   -2.8569   -1.8553   -3.3576 C   0  0  0  0  0
   -2.2556   -1.1890   -2.4125 N   0  0  0  0  0
   -4.1873   -1.6691   -3.6411 N   0  0  0  0  0
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   -0.8623   -6.5419   -8.2954 C   0  0  0  0  0
   -2.1898   -6.2334   -8.4725 C   0  0  0  0  0
   -2.6056   -5.3526   -7.5272 O   0  0  0  0  0
   -1.5549    1.0089   -0.9879 H   0  0  0  0  0
   -0.4927    0.8078    0.4012 H   0  0  0  0  0
   -1.8823   -0.2686    0.2135 H   0  0  0  0  0
    1.4188   -0.0800   -0.0101 H   0  0  0  0  0
    1.7636   -1.0299   -1.4232 H   0  0  0  0  0
    0.6783   -3.0631   -0.2308 H   0  0  0  0  0
    0.3887   -2.0088    1.1422 H   0  0  0  0  0
    3.5656   -2.1039   -0.8563 H   0  0  0  0  0
    2.9628   -3.7641   -0.7646 H   0  0  0  0  0
    5.3681   -3.7255   -0.4362 H   0  0  0  0  0
    5.2541   -2.5023    0.8433 H   0  0  0  0  0
    3.4762   -4.8546    3.1784 H   0  0  0  0  0
    4.0068   -3.1582    3.0331 H   0  0  0  0  0
    1.8383   -4.5224    1.3633 H   0  0  0  0  0
    1.6017   -3.3386    2.6592 H   0  0  0  0  0
    8.1856   -4.8815    4.3323 H   0  0  0  0  0
    8.2167   -7.1156    0.6762 H   0  0  0  0  0
    6.0152   -6.1517    0.0611 H   0  0  0  0  0
    0.8601   -2.5003   -2.7245 H   0  0  0  0  0
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    0.5493   -5.7828   -6.7221 H   0  0  0  0  0
   -0.2748   -7.2148   -8.9037 H   0  0  0  0  0
   -2.9412   -6.5386   -9.1876 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2 19  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 47  1  0  0  0
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 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
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 32 33  1  0  0  0
 32 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL363660

>  <PubChem CID>
11476550

>  <Formula>
C22H24F2N8O

>  <Molecular Weight>
454.486000

>  <IUPAC Name>
7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-7-N-methyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CN(CCN1CCN(CC1)C2=C(C=C(C=C2)F)F)C3=CC4=NC(=NN4C(=N3)N)C5=CC=CO5

>  <Isomeric SMILES>
CN(CCN1CCN(CC1)C2=C(C=C(C=C2)F)F)C3=CC4=NC(=NN4C(=N3)N)C5=CC=CO5

>  <InChI Std. ID>
InChI=1S/C22H24F2N8O/c1-29(6-7-30-8-10-31(11-9-30)17-5-4-15(23)13-16(17)24)19-14-20-26-21(18-3-2-12-33-18)28-32(20)22(25)27-19/h2-5,12-14H,6-11H2,1H3,(H2,25,27)

>  <InChI Key>
AYDUITGMILRLFK-UHFFFAOYSA-N

