
 SCHEMBL4541596

 54 57  0  0  0  0  0  0  0  0999 V2000
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    6.4714    4.8872    1.0918 C   0  0  0  0  0
    7.1324    5.7589    1.9519 C   0  0  0  0  0
    7.8704    6.8223    1.4348 C   0  0  0  0  0
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    4.3003    4.1617   -0.9228 N   0  0  0  0  0
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    2.4420    5.1641    0.8408 C   0  0  0  0  0
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    4.4175    2.2374    0.3393 O   0  0  0  0  0
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    3.9967    6.8856   -3.7429 O   0  0  0  0  0
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    9.6899    9.0488    1.2916 H   0  0  0  0  0
    7.3202    6.3033   -1.8819 H   0  0  0  0  0
    5.9236    4.0508    1.5211 H   0  0  0  0  0
    7.0778    5.6044    3.0266 H   0  0  0  0  0
    8.3738    7.4741    2.1425 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL4541596

>  <PubChem CID>
69085145

>  <Formula>
C22H24N4O3S

>  <Molecular Weight>
424.519000

>  <IUPAC Name>
6-(4,6-dimethoxypyrimidin-5-yl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC(=CS1)C2=CC(=CC=C2)CN3C(CCCC3=O)C4=C(N=CN=C4OC)OC

>  <Isomeric SMILES>
CC1=NC(=CS1)C2=CC(=CC=C2)CN3C(CCCC3=O)C4=C(N=CN=C4OC)OC

>  <InChI Std. ID>
InChI=1S/C22H24N4O3S/c1-14-25-17(12-30-14)16-7-4-6-15(10-16)11-26-18(8-5-9-19(26)27)20-21(28-2)23-13-24-22(20)29-3/h4,6-7,10,12-13,18H,5,8-9,11H2,1-3H3

>  <InChI Key>
AERREAAADMJGLC-UHFFFAOYSA-N

