
 CHEMBL3670931

 71 74  0  0  0  0  0  0  0  0999 V2000
   -2.5283    3.0539    1.9413 C   0  0  0  0  0
   -1.6768    4.2081    1.4390 C   0  0  0  0  0
   -1.2260    4.0273    0.0260 C   0  0  0  0  0
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    1.7302   -4.6647   -6.7613 C   0  0  0  0  0
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    1.4062    3.2216   -5.1459 C   0  0  0  0  0
   -3.1312    4.9055   -3.6672 C   0  0  0  0  0
   -2.8477    3.2418    2.9715 H   0  0  0  0  0
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    1.2536    3.4720    1.2790 H   0  0  0  0  0
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    0.9801    1.5667    2.6831 H   0  0  0  0  0
    0.6501   -0.8414    3.0166 H   0  0  0  0  0
    0.4954   -1.4058   -1.2556 H   0  0  0  0  0
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    1.4770   -3.4687   -0.4560 H   0  0  0  0  0
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    1.3031   -5.6898    0.9862 H   0  0  0  0  0
   -0.9860   -4.0498   -1.6193 H   0  0  0  0  0
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    1.5134   -6.9377   -2.1824 H   0  0  0  0  0
    2.0804   -5.3121   -1.7178 H   0  0  0  0  0
    3.4411   -6.6356   -5.9013 H   0  0  0  0  0
    2.7212   -7.1682   -7.4368 H   0  0  0  0  0
    2.3017   -7.9710   -5.9078 H   0  0  0  0  0
   -0.7167   -5.8937   -6.8500 H   0  0  0  0  0
   -0.2552   -7.4828   -6.2475 H   0  0  0  0  0
    0.3029   -6.9225   -7.8418 H   0  0  0  0  0
    0.9416   -3.9231   -6.6000 H   0  0  0  0  0
    1.9059   -4.7438   -7.8395 H   0  0  0  0  0
    2.6356   -4.2628   -6.2921 H   0  0  0  0  0
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    0.9567    3.3671   -6.1312 H   0  0  0  0  0
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   -3.2489    5.8877   -3.1977 H   0  0  0  0  0
   -3.8864    4.2273   -3.2560 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
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  2 40  1  0  0  0
  3  4  2  0  0  0
  3 11  1  0  0  0
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  6  7  2  0  0  0
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  7  8  1  0  0  0
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  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3670931

>  <PubChem CID>
68379203

>  <Formula>
C28H36N4O3

>  <Molecular Weight>
476.621000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

>  <Isomeric SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)/C=C/CC4(CN(C4)C(=O)OC(C)(C)C)O)C)C

>  <InChI Std. ID>
InChI=1S/C28H36N4O3/c1-7-24-23(25-29-19(2)15-20(3)32(25)30-24)16-22-12-10-21(11-13-22)9-8-14-28(34)17-31(18-28)26(33)35-27(4,5)6/h8-13,15,34H,7,14,16-18H2,1-6H3/b9-8+

>  <InChI Key>
IEQJKNPISFJISW-CMDGGOBGSA-N

