
 CHEMBL3670934

 65 68  0  0  0  0  0  0  0  0999 V2000
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    0.2980    2.8897   -2.8425 C   0  0  0  0  0
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   -1.0721    2.0939   -4.3099 H   0  0  0  0  0
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    0.5231    3.7865   -3.4329 H   0  0  0  0  0
    6.6748    1.0742   -0.7948 H   0  0  0  0  0
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   -4.3064   -4.4101    0.5822 H   0  0  0  0  0
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   -2.1368   -5.9381   -2.8141 H   0  0  0  0  0
   -0.2590   -6.8523   -1.5522 H   0  0  0  0  0
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   -2.0899   -8.3063   -1.8198 H   0  0  0  0  0
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    6.8170    1.1081    1.5492 H   0  0  0  0  0
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    5.3543    2.3452   -3.8199 H   0  0  0  0  0
    4.8468    0.6403   -3.7903 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
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  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
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 31 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3670934

>  <PubChem CID>
68379375

>  <Formula>
C26H34N4O

>  <Molecular Weight>
418.585000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)C=CCC4(CCNC(C4)C)O)C)C

>  <Isomeric SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)/C=C/C[C@@]4(CCN[C@H](C4)C)O)C)C

>  <InChI Std. ID>
InChI=1S/C26H34N4O/c1-5-24-23(25-28-18(2)15-20(4)30(25)29-24)16-22-10-8-21(9-11-22)7-6-12-26(31)13-14-27-19(3)17-26/h6-11,15,19,27,31H,5,12-14,16-17H2,1-4H3/b7-6+/t19-,26-/m0/s1

>  <InChI Key>
LXMWEIWZNWWODN-JNCWXOIASA-N

