
 CHEMBL3670940

 67 70  0  0  0  0  0  0  0  0999 V2000
   -0.0831    4.2782   -3.2832 C   0  0  0  0  0
    0.1677    2.7878   -3.1076 C   0  0  0  0  0
    1.4212    2.5104   -2.3440 C   0  0  0  0  0
    2.5632    2.3361   -3.0156 N   0  0  0  0  0
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    4.8796    1.9209   -2.2495 C   0  0  0  0  0
    5.6740    1.8001   -1.1715 C   0  0  0  0  0
    5.0112    1.9401    0.1635 C   0  0  0  0  0
    3.7387    2.1433    0.3482 N   0  0  0  0  0
    2.9657    2.2379   -0.7778 C   0  0  0  0  0
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   -2.1252   -8.3897   -1.3466 O   0  0  0  0  0
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   -3.4701  -10.6693   -0.7563 N   0  0  0  0  0
    5.8955    1.8481    1.3820 C   0  0  0  0  0
    5.3906    1.8143   -3.6525 C   0  0  0  0  0
   -1.0201    4.4440   -3.8242 H   0  0  0  0  0
    0.7257    4.7504   -3.8510 H   0  0  0  0  0
   -0.1548    4.7868   -2.3159 H   0  0  0  0  0
    0.2211    2.3133   -4.0952 H   0  0  0  0  0
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    6.7386    1.6194   -1.2247 H   0  0  0  0  0
   -0.2428    3.2136   -0.1787 H   0  0  0  0  0
    1.0182    3.0472    1.0319 H   0  0  0  0  0
    1.6824    0.7594    1.8735 H   0  0  0  0  0
    0.8688   -1.4697    2.4583 H   0  0  0  0  0
   -2.4413   -0.9719   -0.2660 H   0  0  0  0  0
   -1.6302    1.2576   -0.8391 H   0  0  0  0  0
   -2.0327   -3.1639    0.6970 H   0  0  0  0  0
   -0.5129   -3.0308    3.3692 H   0  0  0  0  0
   -2.4770   -5.0675    2.1522 H   0  0  0  0  0
   -2.0504   -4.8457    3.8364 H   0  0  0  0  0
   -1.3971   -7.0948    4.1826 H   0  0  0  0  0
   -0.0733   -7.7699    3.2674 H   0  0  0  0  0
   -2.0469   -8.9171    2.5588 H   0  0  0  0  0
   -2.9594   -7.4272    2.3119 H   0  0  0  0  0
   -0.4915   -6.7375   -0.6102 H   0  0  0  0  0
   -1.8414   -5.8867    0.1349 H   0  0  0  0  0
    0.8758   -6.5757    1.3876 H   0  0  0  0  0
    0.3357   -4.9796    0.9598 H   0  0  0  0  0
   -3.6309   -9.6855    1.0856 H   0  0  0  0  0
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   -2.7504  -10.7786   -1.4773 H   0  0  0  0  0
   -4.1405  -10.0389   -1.2027 H   0  0  0  0  0
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    6.4666    1.6106   -3.6778 H   0  0  0  0  0
    5.2178    2.7472   -4.1992 H   0  0  0  0  0
    4.8894    0.9988   -4.1850 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  3  1  0  0  0
  2 37  1  0  0  0
  2 38  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 33  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 32  1  0  0  0
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 33 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3670940

>  <PubChem CID>
68378943

>  <Formula>
C26H34N6O

>  <Molecular Weight>
446.599000

>  <IUPAC Name>
2-amino-1-[4-[(E)-3-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]prop-2-enyl]piperazin-1-yl]ethanone

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)C=CCN4CCN(CC4)C(=O)CN)C)C

>  <Isomeric SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)/C=C/CN4CCN(CC4)C(=O)CN)C)C

>  <InChI Std. ID>
InChI=1S/C26H34N6O/c1-4-24-23(26-28-19(2)16-20(3)32(26)29-24)17-22-9-7-21(8-10-22)6-5-11-30-12-14-31(15-13-30)25(33)18-27/h5-10,16H,4,11-15,17-18,27H2,1-3H3/b6-5+

>  <InChI Key>
PBLJKGCDUKLIGP-AATRIKPKSA-N

