
 CHEMBL2087084

 55 58  0  0  0  0  0  0  0  0999 V2000
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    4.4400    1.7638    0.8434 N   0  0  0  0  0
    5.9865    5.0405    0.9496 O   0  0  0  0  0
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    7.5040    8.2517   -1.5021 C   0  0  0  0  0
    7.3262    8.2651   -2.6477 N   0  0  0  0  0
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    1.9667   -6.4792   -4.9295 C   0  0  0  0  0
    1.6733    1.2505    0.7379 H   0  0  0  0  0
    0.9736   -0.3506    0.9917 H   0  0  0  0  0
    0.9434    0.3842   -0.6167 H   0  0  0  0  0
    3.4392   -0.5242    0.9376 H   0  0  0  0  0
    1.9911   -2.3695    0.0681 H   0  0  0  0  0
    3.6443   -2.3690   -0.5570 H   0  0  0  0  0
    4.0412   -1.5126   -2.9759 H   0  0  0  0  0
    2.6298   -0.9389   -3.8817 H   0  0  0  0  0
    4.0260    0.8855   -3.0042 H   0  0  0  0  0
    2.3458    0.9892   -2.4507 H   0  0  0  0  0
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    8.5986   10.1557    0.0214 H   0  0  0  0  0
    8.4366    8.2504    3.6647 H   0  0  0  0  0
    7.3687    6.2343    2.6897 H   0  0  0  0  0
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  1 33  1  0  0  0
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  2  7  1  0  0  0
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  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
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  5 38  1  0  0  0
  5 39  1  0  0  0
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  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2087084

>  <PubChem CID>
51030898

>  <Formula>
C21H24N8O2

>  <Molecular Weight>
420.477000

>  <IUPAC Name>
4-[[2-[(2R)-2-methyl-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=NC=C3)C#N)C4=NC(=NO4)C(C)C

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=NC=C3)C#N)C4=NC(=NO4)C(C)C

>  <InChI Std. ID>
InChI=1S/C21H24N8O2/c1-14(2)19-26-21(31-27-19)28-6-7-29(15(3)12-28)20-24-10-18(11-25-20)30-13-16-4-5-23-9-17(16)8-22/h4-5,9-11,14-15H,6-7,12-13H2,1-3H3/t15-/m1/s1

>  <InChI Key>
FZVZKIUKIXHKNV-OAHLLOKOSA-N

