
 CHEMBL3675741

 62 66  0  0  0  0  0  0  0  0999 V2000
    0.6807    4.3975   -3.5592 C   0  0  0  0  0
    0.4223    3.0536   -2.8925 C   0  0  0  0  0
    1.5584    2.6103   -2.0274 C   0  0  0  0  0
    2.7293    2.3120   -2.5994 N   0  0  0  0  0
    3.5438    1.9569   -1.5773 N   0  0  0  0  0
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    3.5294    1.8015    0.8399 N   0  0  0  0  0
    2.8943    2.0651   -0.3447 C   0  0  0  0  0
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   -1.2903   -3.7506    1.5654 C   0  0  0  0  0
   -2.0235   -4.8326    1.1267 C   0  0  0  0  0
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   -0.8051   -8.1829   -0.5535 C   0  0  0  0  0
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    5.5034    1.1276    2.0457 C   0  0  0  0  0
    5.4980    1.3977   -3.0075 C   0  0  0  0  0
   -0.1846    4.6948   -4.1597 H   0  0  0  0  0
    1.5515    4.3528   -4.2214 H   0  0  0  0  0
    0.8643    5.1782   -2.8137 H   0  0  0  0  0
    0.2360    2.2935   -3.6615 H   0  0  0  0  0
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    6.5590    0.8967   -0.4828 H   0  0  0  0  0
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    0.8630    2.9686    1.3334 H   0  0  0  0  0
    1.1894    0.6282    2.1196 H   0  0  0  0  0
    0.2982   -1.6309    2.3060 H   0  0  0  0  0
   -2.5055   -0.7622   -0.8907 H   0  0  0  0  0
   -1.6146    1.5027   -1.0381 H   0  0  0  0  0
   -0.5508   -3.6625    2.3446 H   0  0  0  0  0
   -2.7435   -6.8341    1.0067 H   0  0  0  0  0
   -2.4306   -6.2279    2.6297 H   0  0  0  0  0
   -1.1562   -8.0331    3.2892 H   0  0  0  0  0
    0.3644   -8.3975    2.5125 H   0  0  0  0  0
   -1.2054  -10.2188    2.0781 H   0  0  0  0  0
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    0.2084   -9.7357    0.2780 H   0  0  0  0  0
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    6.5328    1.0437   -2.9470 H   0  0  0  0  0
    5.5086    2.3642   -3.5223 H   0  0  0  0  0
    4.9411    0.6810   -3.6209 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  2  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
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 13 18  1  0  0  0
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 27 28  1  0  0  0
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 32 60  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3675741

>  <PubChem CID>
68378911

>  <Formula>
C24H30N8

>  <Molecular Weight>
430.560000

>  <IUPAC Name>
2-ethyl-5,7-dimethyl-3-[[4-[4-(piperazin-1-ylmethyl)triazol-1-yl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)N4C=C(N=N4)CN5CCNCC5)C)C

>  <Isomeric SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)N4C=C(N=N4)CN5CCNCC5)C)C

>  <InChI Std. ID>
InChI=1S/C24H30N8/c1-4-23-22(24-26-17(2)13-18(3)32(24)28-23)14-19-5-7-21(8-6-19)31-16-20(27-29-31)15-30-11-9-25-10-12-30/h5-8,13,16,25H,4,9-12,14-15H2,1-3H3

>  <InChI Key>
CHWJKQQTVDVOEL-UHFFFAOYSA-N

