
 CHEMBL147546

 74 78  0  0  0  0  0  0  0  0999 V2000
    5.8084   -2.6736   -7.5600 C   0  0  0  0  0
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   17.1549    7.2194    2.7510 N   0  0  0  0  0
   16.4733    7.5169    1.6675 C   0  0  0  0  0
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    8.6169   -1.2495   -1.4216 H   0  0  0  0  0
    7.2483   -2.4452   -3.0601 H   0  0  0  0  0
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   10.5628    0.2870   -1.1321 H   0  0  0  0  0
    8.5081    1.5810   -0.4511 H   0  0  0  0  0
    8.8020    2.7608   -1.6670 H   0  0  0  0  0
    9.7184    1.3764    1.4468 H   0  0  0  0  0
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    9.6226    6.4069   -1.9951 H   0  0  0  0  0
    9.0817    5.4170   -0.6819 H   0  0  0  0  0
   11.8191    6.2947    1.6018 H   0  0  0  0  0
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   12.9556    4.8308   -0.0486 H   0  0  0  0  0
   12.3446    3.9086    1.2790 H   0  0  0  0  0
   12.6259    6.6450   -1.1728 H   0  0  0  0  0
   12.3557    7.9134    0.0133 H   0  0  0  0  0
   10.7551    9.0401   -1.5199 H   0  0  0  0  0
   11.0515    7.8101   -2.7513 H   0  0  0  0  0
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   12.3735    9.8682   -3.1383 H   0  0  0  0  0
   13.1082    8.0691   -5.1988 H   0  0  0  0  0
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   18.6141    5.4126    0.5408 H   0  0  0  0  0
   15.6456    8.2082    1.6342 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL147546

>  <PubChem CID>
10839082

>  <Formula>
C29H37N7O

>  <Molecular Weight>
499.663000

>  <IUPAC Name>
N-[4-[2-[methyl-[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]ethyl]phenyl]acetamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)NC1=CC=C(C=C1)CCN(C)C2CCN(CC2)CCCC3=CNC4=C3C=C(C=C4)N5C=NN=C5

>  <Isomeric SMILES>
CC(=O)NC1=CC=C(C=C1)CCN(C)C2CCN(CC2)CCCC3=CNC4=C3C=C(C=C4)N5C=NN=C5

>  <InChI Std. ID>
InChI=1S/C29H37N7O/c1-22(37)33-25-7-5-23(6-8-25)11-15-34(2)26-12-16-35(17-13-26)14-3-4-24-19-30-29-10-9-27(18-28(24)29)36-20-31-32-21-36/h5-10,18-21,26,30H,3-4,11-17H2,1-2H3,(H,33,37)

>  <InChI Key>
AYAPTOSOXFKYOK-UHFFFAOYSA-N

