
 CHEMBL392521

 60 63  0  0  0  0  0  0  0  0999 V2000
    6.3937   -5.3539   -1.6141 C   0  0  0  0  0
    5.8107   -4.9590   -0.4150 C   0  0  0  0  0
    5.0757   -3.7741   -0.3494 C   0  0  0  0  0
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    4.1496   -1.6537   -1.4673 C   0  0  0  0  0
    3.5756   -1.2757   -0.1764 N   0  0  0  0  0
    2.2693   -1.8389    0.1661 C   0  0  0  0  0
    1.0977   -1.0067   -0.2974 C   0  0  0  0  0
    0.4840   -1.2481   -1.5329 C   0  0  0  0  0
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   -1.1260    0.5065   -1.1025 C   0  0  0  0  0
   -0.5304    0.7688    0.1373 C   0  0  0  0  0
    0.5827    0.0066    0.5261 C   0  0  0  0  0
   -1.0839    1.8366    1.0473 C   0  0  0  0  0
   -0.1443    2.9371    1.2352 N   0  0  0  0  0
    4.1998   -0.4419    0.7455 C   0  0  0  0  0
    3.6128   -0.0392    1.7491 O   0  0  0  0  0
    5.6522   -0.0577    0.4783 C   0  0  0  0  0
    6.3186    0.7501    1.5997 C   0  0  0  0  0
    6.3878    0.0843    2.9813 C   0  0  0  0  0
    7.1409   -1.2076    3.0119 C   0  0  0  0  0
    6.6019   -2.4629    2.8079 C   0  0  0  0  0
    7.6040   -3.3868    2.9049 N   0  0  0  0  0
    8.7853   -2.7713    3.2420 C   0  0  0  0  0
   10.0478   -3.3227    3.4912 C   0  0  0  0  0
   11.0763   -2.4481    3.8503 C   0  0  0  0  0
   10.8499   -1.0775    3.9468 C   0  0  0  0  0
    9.5849   -0.5417    3.6789 C   0  0  0  0  0
    8.5263   -1.4021    3.3207 C   0  0  0  0  0
    6.9677   -6.2751   -1.6640 H   0  0  0  0  0
    5.9277   -5.5728    0.4751 H   0  0  0  0  0
    4.6320   -3.4936    0.6003 H   0  0  0  0  0
    5.3978   -2.7767   -3.5868 H   0  0  0  0  0
    6.6878   -4.8759   -3.6917 H   0  0  0  0  0
    3.3350   -1.7134   -2.1976 H   0  0  0  0  0
    4.8190   -0.8593   -1.8100 H   0  0  0  0  0
    2.2051   -1.9708    1.2543 H   0  0  0  0  0
    2.1953   -2.8504   -0.2522 H   0  0  0  0  0
    0.8516   -2.0355   -2.1865 H   0  0  0  0  0
   -1.0986   -0.6978   -2.8875 H   0  0  0  0  0
   -1.9931    1.0765   -1.4271 H   0  0  0  0  0
    1.0493    0.1951    1.4930 H   0  0  0  0  0
   -1.3373    1.3929    2.0173 H   0  0  0  0  0
   -2.0166    2.2410    0.6383 H   0  0  0  0  0
    0.6959    2.5756    1.6858 H   0  0  0  0  0
    0.1608    3.2600    0.3181 H   0  0  0  0  0
    5.6731    0.5609   -0.4258 H   0  0  0  0  0
    6.2359   -0.9630    0.2825 H   0  0  0  0  0
    5.7876    1.7051    1.7098 H   0  0  0  0  0
    7.3374    0.9991    1.2757 H   0  0  0  0  0
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    5.5863   -2.7678    2.6020 H   0  0  0  0  0
    7.4931   -4.3831    2.7837 H   0  0  0  0  0
   10.2245   -4.3907    3.4220 H   0  0  0  0  0
   12.0663   -2.8457    4.0628 H   0  0  0  0  0
   11.6622   -0.4148    4.2375 H   0  0  0  0  0
    9.4188    0.5284    3.7642 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8 18  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
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 27 28  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
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 30 31  2  0  0  0
 30 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL392521

>  <PubChem CID>
44434849

>  <Formula>
C27H29N3O

>  <Molecular Weight>
411.549000

>  <IUPAC Name>
N-[[3-(aminomethyl)phenyl]methyl]-N-benzyl-4-(1H-indol-3-yl)butanamide

>  <XlogP>
4.100

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC=C(C=C1)CN(CC2=CC=CC(=C2)CN)C(=O)CCCC3=CNC4=CC=CC=C43

>  <Isomeric SMILES>
C1=CC=C(C=C1)CN(CC2=CC=CC(=C2)CN)C(=O)CCCC3=CNC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C27H29N3O/c28-17-22-10-6-11-23(16-22)20-30(19-21-8-2-1-3-9-21)27(31)15-7-12-24-18-29-26-14-5-4-13-25(24)26/h1-6,8-11,13-14,16,18,29H,7,12,15,17,19-20,28H2

>  <InChI Key>
CBGMYMPDXRUKPX-UHFFFAOYSA-N

