
 CHEMBL3894723

 60 64  0  0  0  0  0  0  0  0999 V2000
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    9.0776   -4.5338   -1.6055 N   0  0  0  0  0
    1.2822   -1.4289   -2.7444 C   0  0  0  0  0
    0.2052   -1.9854   -2.5401 O   0  0  0  0  0
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    1.3623    0.2656   -6.1734 C   0  0  0  0  0
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    1.1684    0.8864   -3.4848 C   0  0  0  0  0
    1.0800    3.3528   -3.9808 C   0  0  0  0  0
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    1.5006   -2.3626   -7.0743 N   0  0  0  0  0
    1.4633   -3.6945   -7.1300 C   0  0  0  0  0
    1.3943   -4.2161   -5.8395 C   0  0  0  0  0
    1.4166   -3.2250   -4.9485 N   0  0  0  0  0
    0.7753    0.3597    1.3756 H   0  0  0  0  0
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    0.5830    0.1657   -0.3562 H   0  0  0  0  0
    2.1666   -1.6847    1.4936 H   0  0  0  0  0
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    2.9959   -2.8763   -0.4173 H   0  0  0  0  0
    3.6802   -0.1645   -2.8597 H   0  0  0  0  0
    4.3137    1.0067   -0.6888 H   0  0  0  0  0
    2.5875    1.0597   -0.9700 H   0  0  0  0  0
    4.9271   -1.8656   -0.6223 H   0  0  0  0  0
    5.7250   -0.6383   -1.5875 H   0  0  0  0  0
    3.7768   -2.4918   -3.9426 H   0  0  0  0  0
    4.7197   -4.2040   -5.4093 H   0  0  0  0  0
    6.9284   -5.1884   -4.9419 H   0  0  0  0  0
    7.2663   -2.7199   -1.4350 H   0  0  0  0  0
   11.0105   -6.1225   -4.4625 H   0  0  0  0  0
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    2.0296    3.8614   -4.1728 H   0  0  0  0  0
    1.4876   -4.1997   -8.0849 H   0  0  0  0  0
    1.3408   -5.2440   -5.5091 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
 11 47  1  0  0  0
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 33 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3894723

>  <PubChem CID>
118117572

>  <Formula>
C26H26N6O2

>  <Molecular Weight>
454.534000

>  <IUPAC Name>
[(2R,5R)-2-methyl-5-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CN(C(CO1)CC2=CC=CC(=C2)C3=NC=CC=N3)C(=O)C4=C(C=CC(=C4)C)N5N=CC=N5

>  <Isomeric SMILES>
C[C@@H]1CN([C@@H](CO1)CC2=CC=CC(=C2)C3=NC=CC=N3)C(=O)C4=C(C=CC(=C4)C)N5N=CC=N5

>  <InChI Std. ID>
InChI=1S/C26H26N6O2/c1-18-7-8-24(32-29-11-12-30-32)23(13-18)26(33)31-16-19(2)34-17-22(31)15-20-5-3-6-21(14-20)25-27-9-4-10-28-25/h3-14,19,22H,15-17H2,1-2H3/t19-,22-/m1/s1

>  <InChI Key>
ACKAOVNXPNOWIE-DENIHFKCSA-N

