
 CHEMBL3670939

 67 70  0  0  0  0  0  0  0  0999 V2000
   -2.9152    2.6214    3.1711 C   0  0  0  0  0
   -1.6256    3.3842    2.9060 C   0  0  0  0  0
   -1.5495    3.9302    1.5161 C   0  0  0  0  0
   -2.4272    4.8627    1.1277 N   0  0  0  0  0
   -2.1003    5.1445   -0.1563 N   0  0  0  0  0
   -2.7505    6.0212   -1.0377 C   0  0  0  0  0
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   -1.0034    5.4377   -2.5999 C   0  0  0  0  0
   -0.4088    4.6005   -1.8001 N   0  0  0  0  0
   -0.9708    4.4316   -0.5648 C   0  0  0  0  0
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    0.4931    2.6165    0.5016 C   0  0  0  0  0
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    0.6858    0.2578    1.3497 C   0  0  0  0  0
    0.2679   -1.0770    1.4306 C   0  0  0  0  0
   -0.9121   -1.4953    0.8083 C   0  0  0  0  0
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   -2.9077   -4.8396    0.7154 C   0  0  0  0  0
   -3.4866   -5.2161   -0.5857 N   0  0  0  0  0
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   -5.9765   -5.1388   -0.0018 C   0  0  0  0  0
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   -7.2966   -4.4333   -0.3748 C   0  0  0  0  0
   -7.1653   -3.0232   -0.1769 O   0  0  0  0  0
   -8.3735   -2.3347   -0.4689 C   0  0  0  0  0
   -0.3880    5.6760   -3.9568 C   0  0  0  0  0
   -3.9928    6.7055   -0.5592 C   0  0  0  0  0
   -2.9051    2.1999    4.1810 H   0  0  0  0  0
   -3.0467    1.8006    2.4584 H   0  0  0  0  0
   -3.7878    3.2787    3.0900 H   0  0  0  0  0
   -0.7747    2.7227    3.1011 H   0  0  0  0  0
   -1.5409    4.2122    3.6202 H   0  0  0  0  0
   -2.6899    6.8489   -3.0151 H   0  0  0  0  0
    1.1578    2.8522    1.3414 H   0  0  0  0  0
    1.0880    2.6687   -0.4175 H   0  0  0  0  0
    1.6200    0.5419    1.8301 H   0  0  0  0  0
    0.8847   -1.7889    1.9743 H   0  0  0  0  0
   -2.5569   -0.8444   -0.4420 H   0  0  0  0  0
   -1.8218    1.4661   -0.6053 H   0  0  0  0  0
   -0.4393   -3.6201    0.8418 H   0  0  0  0  0
   -3.3632   -2.6831    0.7925 H   0  0  0  0  0
   -3.5794   -5.0659    1.5510 H   0  0  0  0  0
   -2.0012   -5.4362    0.8835 H   0  0  0  0  0
   -2.7169   -7.1913   -0.4093 H   0  0  0  0  0
   -3.8050   -6.9267   -1.7479 H   0  0  0  0  0
   -4.9222   -8.3290   -0.0977 H   0  0  0  0  0
   -4.6178   -7.1880    1.2009 H   0  0  0  0  0
   -6.3395   -6.7944   -1.1431 H   0  0  0  0  0
   -5.7838   -4.9183    1.0560 H   0  0  0  0  0
   -5.0284   -4.7310   -1.9129 H   0  0  0  0  0
   -4.7268   -3.4906   -0.7395 H   0  0  0  0  0
   -8.1092   -4.8102    0.2586 H   0  0  0  0  0
   -7.5512   -4.6280   -1.4239 H   0  0  0  0  0
   -8.1935   -1.2622   -0.3555 H   0  0  0  0  0
   -9.1598   -2.6334    0.2307 H   0  0  0  0  0
   -8.6892   -2.5287   -1.4984 H   0  0  0  0  0
   -1.0102    6.3311   -4.5718 H   0  0  0  0  0
   -0.2638    4.7198   -4.4732 H   0  0  0  0  0
    0.5942    6.1409   -3.8276 H   0  0  0  0  0
   -4.4442    7.3213   -1.3446 H   0  0  0  0  0
   -3.7723    7.3593    0.2905 H   0  0  0  0  0
   -4.7435    5.9704   -0.2495 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
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 11 12  1  0  0  0
 12 13  1  0  0  0
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 20 21  1  0  0  0
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 22 23  1  0  0  0
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 24 25  1  0  0  0
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 25 26  1  0  0  0
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 31 62  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
 32 65  1  0  0  0
 32 66  1  0  0  0
 32 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3670939

>  <PubChem CID>
68378915

>  <Formula>
C26H35N5O

>  <Molecular Weight>
433.600000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C26H35N5O/c1-5-25-24(26-28-19(2)15-20(3)31(26)29-25)16-22-10-8-21(9-11-22)7-6-13-30-14-12-27-23(17-30)18-32-4/h6-11,15,23,27H,5,12-14,16-18H2,1-4H3/b7-6+/t23-/m0/s1

>  <InChI Key>
URCSZENAQPDHMU-YQTDCCHMSA-N

