
 SCHEMBL4536986

 53 56  0  0  0  0  0  0  0  0999 V2000
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    2.8277    1.7194    0.3017 O   0  0  0  0  0
    1.5726    2.3576    0.4974 C   0  0  0  0  0
    5.0839    0.1866   -0.0533 C   0  0  0  0  0
    4.2424   -1.0623   -0.4028 C   0  0  0  0  0
    5.0430   -2.3519   -0.4602 C   0  0  0  0  0
    6.3416   -2.1133   -1.2002 C   0  0  0  0  0
    7.1905   -1.1317   -0.4252 C   0  0  0  0  0
    8.4101   -1.2810   -0.3470 O   0  0  0  0  0
    6.5197   -0.0667    0.1415 N   0  0  0  0  0
    7.2909    0.9266    0.8858 C   0  0  0  0  0
    7.4308    0.6019    2.3609 C   0  0  0  0  0
    6.3063    0.6322    3.1248 N   0  0  0  0  0
    6.4336    0.3846    4.4590 C   0  0  0  0  0
    7.6603    0.1294    5.0655 C   0  0  0  0  0
    8.8009    0.1060    4.2702 C   0  0  0  0  0
    8.6869    0.3362    2.9023 C   0  0  0  0  0
    5.2518    0.3851    5.2597 N   0  0  0  0  0
    3.9650    0.6141    4.8131 C   0  0  0  0  0
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    3.9914    0.2106    6.9706 C   0  0  0  0  0
    5.2719    0.1419    6.6022 N   0  0  0  0  0
    8.6166    0.8742   -2.8622 H   0  0  0  0  0
    7.9523    2.4742   -2.5036 H   0  0  0  0  0
    7.6113    1.6658   -4.0806 H   0  0  0  0  0
    2.3235    3.7261   -1.5002 H   0  0  0  0  0
    3.7231    4.2374   -3.4309 H   0  0  0  0  0
    5.7309    2.9223   -3.9056 H   0  0  0  0  0
    0.8991    2.1675   -0.3448 H   0  0  0  0  0
    1.6971    3.4308    0.6738 H   0  0  0  0  0
    1.1159    1.9264    1.3934 H   0  0  0  0  0
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    6.1687   -1.7291   -2.2103 H   0  0  0  0  0
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    8.2841    1.0220    0.4304 H   0  0  0  0  0
    7.7395   -0.0541    6.1331 H   0  0  0  0  0
    9.7724   -0.0936    4.7134 H   0  0  0  0  0
    9.5702    0.3100    2.2704 H   0  0  0  0  0
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    2.0587    0.6167    5.9152 H   0  0  0  0  0
    3.7370    0.0438    8.0098 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL4536986

>  <PubChem CID>
69082861

>  <Formula>
C22H24N4O3

>  <Molecular Weight>
392.459000

>  <IUPAC Name>
6-(2,6-dimethoxyphenyl)-1-[(6-pyrazol-1-ylpyridin-2-yl)methyl]piperidin-2-one

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C(=CC=C1)OC)C2CCCC(=O)N2CC3=NC(=CC=C3)N4C=CC=N4

>  <Isomeric SMILES>
COC1=C(C(=CC=C1)OC)C2CCCC(=O)N2CC3=NC(=CC=C3)N4C=CC=N4

>  <InChI Std. ID>
InChI=1S/C22H24N4O3/c1-28-18-9-5-10-19(29-2)22(18)17-8-4-12-21(27)25(17)15-16-7-3-11-20(24-16)26-14-6-13-23-26/h3,5-7,9-11,13-14,17H,4,8,12,15H2,1-2H3

>  <InChI Key>
AGYMHIIXXBFDHS-UHFFFAOYSA-N

