
 CHEMBL3675725

 74 77  0  0  0  0  0  0  0  0999 V2000
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    1.2873   -7.1442    2.9860 H   0  0  0  0  0
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   -2.0995   -8.8439    1.0725 H   0  0  0  0  0
   -2.3463   -7.6253    2.3121 H   0  0  0  0  0
   -0.9863   -7.2498   -0.4175 H   0  0  0  0  0
   -2.5838   -6.6746   -0.0018 H   0  0  0  0  0
    0.6019  -11.3808    1.4853 H   0  0  0  0  0
   -2.2023  -10.4853    2.3996 H   0  0  0  0  0
   -0.9226  -11.0644    3.4489 H   0  0  0  0  0
   -2.4009  -12.4296    1.5171 H   0  0  0  0  0
    0.2387  -10.0272   -0.4371 H   0  0  0  0  0
   -1.8029  -12.1242   -0.4357 H   0  0  0  0  0
   -0.0504  -12.4833   -0.4212 H   0  0  0  0  0
   -0.7779  -11.5718   -1.7460 H   0  0  0  0  0
    6.6428    0.5236    1.6250 H   0  0  0  0  0
    5.0976    0.2800    2.4709 H   0  0  0  0  0
    5.8301    1.9022    2.4027 H   0  0  0  0  0
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    4.6595    0.1996   -3.7146 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3675725

>  <PubChem CID>
68379293

>  <Formula>
C28H38N6O2

>  <Molecular Weight>
490.652000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

>  <Isomeric SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)/C=C/CN4CCN(CC4)C(=O)[C@H](CO)NC)C)C

>  <InChI Std. ID>
InChI=1S/C28H38N6O2/c1-5-25-24(27-30-20(2)17-21(3)34(27)31-25)18-23-10-8-22(9-11-23)7-6-12-32-13-15-33(16-14-32)28(36)26(19-35)29-4/h6-11,17,26,29,35H,5,12-16,18-19H2,1-4H3/b7-6+/t26-/m0/s1

>  <InChI Key>
ACIIISFLWFQWJG-HWMYGDGXSA-N

