
 CHEMBL280000

 72 76  0  0  0  0  0  0  0  0999 V2000
    9.1793    2.9088   -8.9681 C   0  0  0  0  0
    8.0200    2.5128   -9.7662 N   0  0  0  0  0
    7.9558    1.0483   -9.9349 C   0  0  0  0  0
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    6.3684    2.2133   -7.8357 C   0  0  0  0  0
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    9.2152    3.9985   -8.8600 H   0  0  0  0  0
   10.1046    2.6142   -9.4754 H   0  0  0  0  0
    9.1932    2.4705   -7.9652 H   0  0  0  0  0
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    7.1880    0.8341  -10.6912 H   0  0  0  0  0
    7.5109   -0.8000   -8.9843 H   0  0  0  0  0
    8.4647    0.2712   -7.9576 H   0  0  0  0  0
    5.3555    2.5454   -7.5785 H   0  0  0  0  0
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    6.7822    4.0279   -8.9556 H   0  0  0  0  0
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    2.7572   -6.7117   -8.1995 H   0  0  0  0  0
    4.1106   -8.3270   -9.3073 H   0  0  0  0  0
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    6.1865   -7.2141   -6.2377 H   0  0  0  0  0
    6.5839   -5.6902   -7.0037 H   0  0  0  0  0
    5.1519   -9.2880   -6.5883 H   0  0  0  0  0
    5.7930   -9.7498   -8.1520 H   0  0  0  0  0
    3.5315  -10.6875   -8.7861 H   0  0  0  0  0
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    5.1786  -12.9194   -9.0472 H   0  0  0  0  0
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    5.6225  -15.2926   -4.6820 H   0  0  0  0  0
    4.8086  -14.2988   -2.5515 H   0  0  0  0  0
    3.7414  -12.0717   -2.5306 H   0  0  0  0  0
    3.4624  -10.7883   -4.6313 H   0  0  0  0  0
    5.2214    3.3519   -4.1535 H   0  0  0  0  0
    5.7000    1.8975   -3.2734 H   0  0  0  0  0
    4.0610    2.0269   -4.0297 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL280000

>  <PubChem CID>
10814424

>  <Formula>
C28H37N5O2

>  <Molecular Weight>
475.637000

>  <IUPAC Name>
4-[2-(1H-indol-3-yl)ethyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCN(CC1)C2=C(C=CC(=C2)NC(=O)N3CCC(CC3)CCC4=CNC5=CC=CC=C54)OC

>  <Isomeric SMILES>
CN1CCN(CC1)C2=C(C=CC(=C2)NC(=O)N3CCC(CC3)CCC4=CNC5=CC=CC=C54)OC

>  <InChI Std. ID>
InChI=1S/C28H37N5O2/c1-31-15-17-32(18-16-31)26-19-23(9-10-27(26)35-2)30-28(34)33-13-11-21(12-14-33)7-8-22-20-29-25-6-4-3-5-24(22)25/h3-6,9-10,19-21,29H,7-8,11-18H2,1-2H3,(H,30,34)

>  <InChI Key>
MLYDWVQYHWPBIQ-UHFFFAOYSA-N

