
 CHEMBL3670936

 87 90  0  0  0  0  0  0  0  0999 V2000
    2.7553    1.9856   -2.5055 C   0  0  0  0  0
    3.0073    2.9901   -1.3915 C   0  0  0  0  0
    3.2932    2.3437   -0.0744 C   0  0  0  0  0
    4.5120    1.8385    0.1483 N   0  0  0  0  0
    4.4597    1.3261    1.4023 N   0  0  0  0  0
    5.4587    0.6192    2.0879 C   0  0  0  0  0
    5.2219    0.2072    3.3464 C   0  0  0  0  0
    3.8868    0.5598    3.9225 C   0  0  0  0  0
    2.9509    1.2077    3.2929 N   0  0  0  0  0
    3.2256    1.5794    2.0046 C   0  0  0  0  0
    2.4318    2.1839    1.0463 C   0  0  0  0  0
    0.9971    2.5688    1.1997 C   0  0  0  0  0
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    0.0958    0.2174    1.4940 C   0  0  0  0  0
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    3.6117    0.1336    5.3426 C   0  0  0  0  0
    6.7432    0.3412    1.3717 C   0  0  0  0  0
    2.5535    2.5078   -3.4463 H   0  0  0  0  0
    1.8964    1.3468   -2.2828 H   0  0  0  0  0
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    2.1436    3.6583   -1.3045 H   0  0  0  0  0
    3.8574    3.6253   -1.6716 H   0  0  0  0  0
    5.9319   -0.3479    3.9433 H   0  0  0  0  0
    0.7616    3.4670    0.6189 H   0  0  0  0  0
    0.7449    2.7883    2.2434 H   0  0  0  0  0
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   -5.3910   -5.4800   -2.9089 H   0  0  0  0  0
   -4.9325   -7.6805   -2.0884 H   0  0  0  0  0
   -3.5942   -7.1525   -1.0772 H   0  0  0  0  0
   -6.1293   -5.2403    1.0955 H   0  0  0  0  0
   -4.3890   -5.4967    1.0356 H   0  0  0  0  0
   -6.1487   -3.9808   -0.9640 H   0  0  0  0  0
   -4.9739   -3.2641    0.1040 H   0  0  0  0  0
   -5.0936   -9.3656   -0.6588 H   0  0  0  0  0
   -6.7047   -8.9366   -1.2795 H   0  0  0  0  0
   -4.8345  -10.9523    1.0436 H   0  0  0  0  0
   -6.2410  -11.5950    1.9127 H   0  0  0  0  0
   -5.6575   -9.9551    2.2808 H   0  0  0  0  0
  -10.1434   -8.4016   -2.1593 H   0  0  0  0  0
  -11.5671   -9.4653   -2.1924 H   0  0  0  0  0
   -9.9826  -10.0478   -2.7475 H   0  0  0  0  0
  -10.6013  -11.7101    0.5950 H   0  0  0  0  0
  -10.0308  -12.0389   -1.0389 H   0  0  0  0  0
  -11.6876  -11.4531   -0.7573 H   0  0  0  0  0
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  -10.4723   -7.9482    0.3046 H   0  0  0  0  0
   -5.1225   -3.1361   -2.7722 H   0  0  0  0  0
    4.4358   -0.4543    5.7540 H   0  0  0  0  0
    2.6999   -0.4706    5.3678 H   0  0  0  0  0
    3.4659    1.0233    5.9621 H   0  0  0  0  0
    7.4422   -0.2235    1.9982 H   0  0  0  0  0
    7.2371    1.2752    1.0846 H   0  0  0  0  0
    6.5606   -0.2507    0.4683 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
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  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 42  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  8  9  2  0  0  0
  8 41  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3670936

>  <PubChem CID>
68379132

>  <Formula>
C33H45N5O4

>  <Molecular Weight>
575.754000

>  <IUPAC Name>
tert-butyl N-[2-[4-[(E)-3-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]prop-2-enyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]-N-methylcarbamate

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)C=CCC4(CCN(CC4)C(=O)CN(C)C(=O)OC(C)(C)C)O)C)C

>  <Isomeric SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)/C=C/CC4(CCN(CC4)C(=O)CN(C)C(=O)OC(C)(C)C)O)C)C

>  <InChI Std. ID>
InChI=1S/C33H45N5O4/c1-8-28-27(30-34-23(2)20-24(3)38(30)35-28)21-26-13-11-25(12-14-26)10-9-15-33(41)16-18-37(19-17-33)29(39)22-36(7)31(40)42-32(4,5)6/h9-14,20,41H,8,15-19,21-22H2,1-7H3/b10-9+

>  <InChI Key>
APNDVRBAKRJWQQ-MDZDMXLPSA-N

