
 CHEMBL3220233

 58 62  0  0  0  0  0  0  0  0999 V2000
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    6.8293    3.8138   -0.2024 O   0  0  0  0  0
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    8.7462    5.7117    1.6934 C   0  0  0  0  0
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    0.3760   -5.7579   -5.2897 O   0  0  0  0  0
    0.3773   -0.3250    0.4221 H   0  0  0  0  0
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    4.2555   -0.5033   -2.9641 H   0  0  0  0  0
    3.0244   -1.0798   -4.0641 H   0  0  0  0  0
    2.3375    1.1337   -3.1272 H   0  0  0  0  0
    1.2255   -0.1036   -2.6255 H   0  0  0  0  0
    5.6251    2.0544    1.6167 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3220233

>  <PubChem CID>
90666908

>  <Formula>
C22H24N8O4

>  <Molecular Weight>
464.486000

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

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=NC=C3)C#N)C4=NOC(=N4)C5COCCO5

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=NC=C3)C#N)C4=NOC(=N4)C5COCCO5

>  <InChI Std. ID>
InChI=1S/C22H24N8O4/c1-15-12-29(22-27-20(34-28-22)19-14-31-6-7-32-19)4-5-30(15)21-25-10-18(11-26-21)33-13-16-2-3-24-9-17(16)8-23/h2-3,9-11,15,19H,4-7,12-14H2,1H3/t15-,19?/m1/s1

>  <InChI Key>
BDCALHIYMZXLRA-NYRJJRHWSA-N

