
 CHEMBL3670937

 64 67  0  0  0  0  0  0  0  0999 V2000
    1.6348    2.2528    4.6612 C   0  0  0  0  0
    1.8919    3.1076    3.4294 C   0  0  0  0  0
    0.6416    3.6877    2.8502 C   0  0  0  0  0
   -0.0672    4.5561    3.5788 N   0  0  0  0  0
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   -2.1360    5.8205    3.0885 C   0  0  0  0  0
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   -2.8598    5.4483    0.8131 C   0  0  0  0  0
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   -1.0174    4.3266    1.5248 C   0  0  0  0  0
    0.0781    3.4813    1.5606 C   0  0  0  0  0
    0.5824    2.6252    0.4523 C   0  0  0  0  0
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    0.5372    0.2408    1.3269 C   0  0  0  0  0
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   -3.1592   -2.9212    0.7855 C   0  0  0  0  0
   -3.7550   -4.2955    0.9059 C   0  0  0  0  0
   -4.1581   -4.6246    2.2806 N   0  0  0  0  0
   -5.1179   -3.6676    2.8674 C   0  0  0  0  0
   -6.5494   -3.7709    2.3023 C   0  0  0  0  0
   -7.1176   -5.1225    2.4588 N   0  0  0  0  0
   -6.1905   -6.1140    1.8422 C   0  0  0  0  0
   -4.7290   -5.9885    2.3529 C   0  0  0  0  0
   -6.7375   -7.5271    2.1172 C   0  0  0  0  0
   -8.0997   -7.6067    1.6971 O   0  0  0  0  0
   -3.8463    5.8004   -0.2725 C   0  0  0  0  0
   -2.1795    6.4034    4.4668 C   0  0  0  0  0
    2.5728    1.8209    5.0242 H   0  0  0  0  0
    0.9430    1.4338    4.4389 H   0  0  0  0  0
    1.2025    2.8473    5.4733 H   0  0  0  0  0
    2.4144    2.5021    2.6819 H   0  0  0  0  0
    2.5753    3.9247    3.6919 H   0  0  0  0  0
   -3.8804    6.7830    2.2950 H   0  0  0  0  0
    1.6733    2.5287    0.4798 H   0  0  0  0  0
    0.3388    3.0591   -0.5251 H   0  0  0  0  0
    1.4881    0.4062    1.8261 H   0  0  0  0  0
    0.4402   -1.7990    1.9907 H   0  0  0  0  0
   -2.8197   -0.4244   -0.4781 H   0  0  0  0  0
   -1.7966    1.7912   -0.5971 H   0  0  0  0  0
   -1.1409   -3.4497    1.0523 H   0  0  0  0  0
   -3.8781   -2.1211    0.6360 H   0  0  0  0  0
   -3.0102   -5.0290    0.5690 H   0  0  0  0  0
   -4.5918   -4.3687    0.2007 H   0  0  0  0  0
   -4.7615   -2.6351    2.7847 H   0  0  0  0  0
   -5.1566   -3.8591    3.9486 H   0  0  0  0  0
   -7.1947   -3.0615    2.8322 H   0  0  0  0  0
   -6.5710   -3.4817    1.2450 H   0  0  0  0  0
   -7.1576   -5.3180    3.4621 H   0  0  0  0  0
   -6.2222   -5.9513    0.7572 H   0  0  0  0  0
   -4.6936   -6.3003    3.4057 H   0  0  0  0  0
   -4.0852   -6.6987    1.8181 H   0  0  0  0  0
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   -8.4644   -6.7112    1.8575 H   0  0  0  0  0
   -4.6123    6.4919    0.0875 H   0  0  0  0  0
   -4.3326    4.8880   -0.6294 H   0  0  0  0  0
   -3.3118    6.2681   -1.1046 H   0  0  0  0  0
   -3.0365    7.0731    4.5972 H   0  0  0  0  0
   -1.2732    6.9829    4.6718 H   0  0  0  0  0
   -2.2648    5.6106    5.2177 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  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 31  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 30  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
 12 38  1  0  0  0
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 13 14  2  0  0  0
 13 18  1  0  0  0
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 15 16  2  0  0  0
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 16 19  1  0  0  0
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 19 20  2  0  0  0
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 22 27  1  0  0  0
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 23 24  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 25 26  1  0  0  0
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 26 27  1  0  0  0
 26 28  1  0  0  0
 26 53  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 29 58  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3670937

>  <PubChem CID>
68379138

>  <Formula>
C25H33N5O

>  <Molecular Weight>
419.573000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)C=CCN4CCNC(C4)CO)C)C

>  <Isomeric SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)/C=C/CN4CCN[C@@H](C4)CO)C)C

>  <InChI Std. ID>
InChI=1S/C25H33N5O/c1-4-24-23(25-27-18(2)14-19(3)30(25)28-24)15-21-9-7-20(8-10-21)6-5-12-29-13-11-26-22(16-29)17-31/h5-10,14,22,26,31H,4,11-13,15-17H2,1-3H3/b6-5+/t22-/m0/s1

>  <InChI Key>
BNRHMRYRONRUHO-BDNZGDGKSA-N

