
 CHEMBL2087085

 53 57  0  0  0  0  0  0  0  0999 V2000
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    4.8786    3.6675   -0.6545 C   0  0  0  0  0
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    5.4939    5.0967    1.0959 O   0  0  0  0  0
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    6.2219    6.6575    2.7951 C   0  0  0  0  0
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    7.0549    9.2900    3.3747 N   0  0  0  0  0
    6.2536    9.0185    2.3240 C   0  0  0  0  0
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    0.8601   -0.5067    0.8986 H   0  0  0  0  0
    0.9162    0.2372   -0.7051 H   0  0  0  0  0
    3.3310   -0.6416    0.9904 H   0  0  0  0  0
    1.9789   -2.5083    0.0707 H   0  0  0  0  0
    3.6529   -2.4778   -0.4933 H   0  0  0  0  0
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    6.4765    4.5223    2.8099 H   0  0  0  0  0
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    8.0654    8.5032    4.9844 H   0  0  0  0  0
    5.9609    9.8787    1.7280 H   0  0  0  0  0
    5.1598    7.6049    1.1469 H   0  0  0  0  0
    0.4275   -6.5808   -4.5876 H   0  0  0  0  0
    1.1081   -4.0846   -6.3463 H   0  0  0  0  0
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    2.3972   -6.8942   -6.1062 H   0  0  0  0  0
    3.1240   -5.3313   -5.5283 H   0  0  0  0  0
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  3 37  1  0  0  0
  4  5  1  0  0  0
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  7  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2087085

>  <PubChem CID>
60155543

>  <Formula>
C21H22N8O2

>  <Molecular Weight>
418.461000

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

>  <XlogP>
1.9

>  <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)C5CC5

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=NC=C3)C#N)C4=NC(=NO4)C5CC5

>  <InChI Std. ID>
InChI=1S/C21H22N8O2/c1-14-12-28(21-26-19(27-31-21)15-2-3-15)6-7-29(14)20-24-10-18(11-25-20)30-13-16-4-5-23-9-17(16)8-22/h4-5,9-11,14-15H,2-3,6-7,12-13H2,1H3/t14-/m1/s1

>  <InChI Key>
JULDLXGPEMYLJM-CQSZACIVSA-N

