
 SCHEMBL4532006

 52 55  0  0  0  0  0  0  0  0999 V2000
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    3.1963    2.0646   -0.8190 O   0  0  0  0  0
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    5.2313    3.5486    1.8846 N   0  0  0  0  0
    5.9855    2.4648    2.1722 C   0  0  0  0  0
    5.8985    1.2495    1.5012 C   0  0  0  0  0
    4.9588    1.1322    0.4531 C   0  0  0  0  0
    4.8599   -0.1514   -0.3760 C   0  0  0  0  0
    4.1725   -1.2539    0.4489 C   0  0  0  0  0
    4.5276   -2.6298   -0.0752 C   0  0  0  0  0
    6.0317   -2.7913   -0.0017 C   0  0  0  0  0
    6.7549   -1.7642   -0.8410 C   0  0  0  0  0
    7.8565   -2.0395   -1.3215 O   0  0  0  0  0
    6.1576   -0.5230   -0.9841 N   0  0  0  0  0
    6.7964    0.4399   -1.8821 C   0  0  0  0  0
    6.3769    0.2894   -3.3286 C   0  0  0  0  0
    5.2638    0.9786   -3.8365 C   0  0  0  0  0
    4.9241    0.8758   -5.1961 C   0  0  0  0  0
    5.6936    0.0743   -6.0505 C   0  0  0  0  0
    6.7823   -0.6338   -5.5444 C   0  0  0  0  0
    7.1183   -0.5298   -4.1941 C   0  0  0  0  0
    3.8085    1.5867   -5.7103 N   0  0  0  0  0
    2.9743    2.3180   -4.9133 N   0  0  0  0  0
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    2.4116    2.3589   -7.0784 C   0  0  0  0  0
    3.4969    1.5859   -7.0385 N   0  0  0  0  0
    6.6226    0.1347    1.8243 O   0  0  0  0  0
    7.8775    0.3448    2.4602 C   0  0  0  0  0
    2.7149    4.0051   -1.3982 H   0  0  0  0  0
    1.7053    3.3175   -0.0671 H   0  0  0  0  0
    1.5043    2.7576   -1.7309 H   0  0  0  0  0
    3.7428    4.3025    0.7111 H   0  0  0  0  0
    6.6678    2.6221    3.0000 H   0  0  0  0  0
    4.2127    0.0129   -1.2451 H   0  0  0  0  0
    3.0854   -1.1069    0.4254 H   0  0  0  0  0
    4.4518   -1.2041    1.5088 H   0  0  0  0  0
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    4.6781    1.6111   -3.1716 H   0  0  0  0  0
    5.4527   -0.0149   -7.1081 H   0  0  0  0  0
    7.3750   -1.2646   -6.2023 H   0  0  0  0  0
    7.9753   -1.0867   -3.8159 H   0  0  0  0  0
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    1.9234    2.5601   -8.0218 H   0  0  0  0  0
    8.5257    0.9785    1.8460 H   0  0  0  0  0
    8.3614   -0.6309    2.5673 H   0  0  0  0  0
    7.7546    0.7597    3.4654 H   0  0  0  0  0
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  1 30  1  0  0  0
  1 31  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL4532006

>  <PubChem CID>
69080984

>  <Formula>
C21H23N5O3

>  <Molecular Weight>
393.447000

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

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CN=CC(=C1C2CCCC(=O)N2CC3=CC(=CC=C3)N4N=CC=N4)OC

>  <Isomeric SMILES>
COC1=CN=CC(=C1C2CCCC(=O)N2CC3=CC(=CC=C3)N4N=CC=N4)OC

>  <InChI Std. ID>
InChI=1S/C21H23N5O3/c1-28-18-12-22-13-19(29-2)21(18)17-7-4-8-20(27)25(17)14-15-5-3-6-16(11-15)26-23-9-10-24-26/h3,5-6,9-13,17H,4,7-8,14H2,1-2H3

>  <InChI Key>
AFLPVDYCVMAMQP-UHFFFAOYSA-N

