
 CHEMBL3675737

 59 63  0  0  0  0  0  0  0  0999 V2000
    1.6850    4.7388    4.0764 C   0  0  0  0  0
    0.8714    3.5777    3.5220 C   0  0  0  0  0
   -0.1842    4.0120    2.5560 C   0  0  0  0  0
   -1.1498    4.8361    2.9746 N   0  0  0  0  0
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   -3.1247    5.1971   -0.5214 C   0  0  0  0  0
   -2.0613    4.4494   -0.4538 N   0  0  0  0  0
   -1.4513    4.3645    0.7698 C   0  0  0  0  0
   -0.3377    3.6566    1.1875 C   0  0  0  0  0
    0.5205    2.7675    0.3565 C   0  0  0  0  0
   -0.0716    1.3798    0.4504 C   0  0  0  0  0
    0.3624    0.4670    1.4221 C   0  0  0  0  0
   -0.1844   -0.8190    1.4924 C   0  0  0  0  0
   -1.1718   -1.2191    0.5823 C   0  0  0  0  0
   -1.6143   -0.3111   -0.3884 C   0  0  0  0  0
   -1.0691    0.9758   -0.4485 C   0  0  0  0  0
   -1.7027   -2.5384    0.6549 N   0  0  0  0  0
   -2.6503   -3.1125   -0.1665 C   0  0  0  0  0
   -2.8527   -4.4090    0.2639 C   0  0  0  0  0
   -1.9822   -4.5318    1.3634 C   0  0  0  0  0
   -1.2913   -3.4168    1.6069 N   0  0  0  0  0
   -3.7937   -5.4155   -0.3024 C   0  0  0  0  0
   -3.0583   -6.5694   -0.8361 N   0  0  0  0  0
   -3.9753   -7.3947   -1.6668 C   0  0  0  0  0
   -2.8611   -7.4875   -2.7338 C   0  0  0  0  0
   -2.3008   -6.2115   -2.0644 C   0  0  0  0  0
   -2.0267   -8.6679   -2.6962 O   0  0  0  0  0
   -3.8218    5.3150   -1.8541 C   0  0  0  0  0
   -3.5322    6.5627    3.0408 C   0  0  0  0  0
    2.4623    4.3674    4.7515 H   0  0  0  0  0
    1.0551    5.4351    4.6398 H   0  0  0  0  0
    2.1713    5.3001    3.2711 H   0  0  0  0  0
    0.3988    3.0345    4.3492 H   0  0  0  0  0
    1.5621    2.8775    3.0426 H   0  0  0  0  0
   -4.6011    6.5575    0.4705 H   0  0  0  0  0
    1.5597    2.7684    0.7029 H   0  0  0  0  0
    0.5438    3.1012   -0.6881 H   0  0  0  0  0
    1.1351    0.7437    2.1343 H   0  0  0  0  0
    0.1757   -1.5007    2.2611 H   0  0  0  0  0
   -2.3814   -0.5628   -1.1128 H   0  0  0  0  0
   -1.4310    1.6722   -1.2040 H   0  0  0  0  0
   -3.1013   -2.5725   -0.9829 H   0  0  0  0  0
   -1.8236   -5.3950    1.9980 H   0  0  0  0  0
   -4.4255   -4.9343   -1.0616 H   0  0  0  0  0
   -4.4638   -5.7584    0.4957 H   0  0  0  0  0
   -4.8836   -6.9032   -2.0332 H   0  0  0  0  0
   -4.2603   -8.3466   -1.2050 H   0  0  0  0  0
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   -4.7300    5.9190   -1.7816 H   0  0  0  0  0
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   -4.4424    7.1453    2.8625 H   0  0  0  0  0
   -2.7622    7.2543    3.3979 H   0  0  0  0  0
   -3.7526    5.8434    3.8368 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
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
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 19 20  1  0  0  0
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 24 25  1  0  0  0
 24 46  1  0  0  0
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 25 26  1  0  0  0
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 27 28  1  0  0  0
 27 29  1  0  0  0
 27 50  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
 29 53  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3675737

>  <PubChem CID>
68378990

>  <Formula>
C24H28N6O

>  <Molecular Weight>
416.529000

>  <IUPAC Name>
1-[[1-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]pyrazol-4-yl]methyl]azetidin-3-ol

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)N4C=C(C=N4)CN5CC(C5)O)C)C

>  <Isomeric SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)N4C=C(C=N4)CN5CC(C5)O)C)C

>  <InChI Std. ID>
InChI=1S/C24H28N6O/c1-4-23-22(24-26-16(2)9-17(3)30(24)27-23)10-18-5-7-20(8-6-18)29-13-19(11-25-29)12-28-14-21(31)15-28/h5-9,11,13,21,31H,4,10,12,14-15H2,1-3H3

>  <InChI Key>
SXYVCAXWIMZRRE-UHFFFAOYSA-N

