
 CHEMBL3415017

 57 60  0  0  0  0  0  0  0  0999 V2000
    8.0543    2.6512   -0.3343 C   0  0  0  0  0
    6.9852    1.7213   -0.4294 O   0  0  0  0  0
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    4.8137   -1.0831   -0.0369 C   0  0  0  0  0
    4.9546   -2.4864   -0.6853 C   0  0  0  0  0
    6.0356   -2.6146   -1.7011 N   0  0  0  0  0
    5.7674   -1.5682   -2.7205 C   0  0  0  0  0
    5.7189   -0.1281   -2.1640 C   0  0  0  0  0
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    8.7126   -3.7971   -2.7875 C   0  0  0  0  0
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   10.0327   -5.3295   -1.3583 C   0  0  0  0  0
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   10.9667   -6.8619    0.3358 N   0  0  0  0  0
   11.3660   -8.6930    2.0190 C   0  0  0  0  0
   10.7963   -9.8688    2.5179 C   0  0  0  0  0
    9.5833  -10.3544    2.0346 C   0  0  0  0  0
    8.8947   -9.6621    1.0313 C   0  0  0  0  0
   11.6973  -10.8221    3.8836 Br  0  0  0  0  0
    8.9690    2.1367   -0.6456 H   0  0  0  0  0
    8.1994    2.9826    0.6984 H   0  0  0  0  0
    7.9038    3.4994   -1.0101 H   0  0  0  0  0
    6.2405    4.1131    0.6351 H   0  0  0  0  0
    3.9655    4.7281    1.2541 H   0  0  0  0  0
    2.0899    3.1510    0.8653 H   0  0  0  0  0
    2.5108    0.9785   -0.2223 H   0  0  0  0  0
    3.8910   -1.0865    0.5578 H   0  0  0  0  0
    5.6447   -0.9086    0.6572 H   0  0  0  0  0
    5.0914   -3.2402    0.0998 H   0  0  0  0  0
    4.0037   -2.7433   -1.1725 H   0  0  0  0  0
    6.5052   -1.6268   -3.5284 H   0  0  0  0  0
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    8.0120   -5.4845   -1.7340 H   0  0  0  0  0
    8.1045   -7.6013   -1.0419 H   0  0  0  0  0
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    9.1579  -11.2728    2.4311 H   0  0  0  0  0
    7.9484  -10.0417    0.6569 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3415017

>  <PubChem CID>
73437678

>  <Formula>
C23H27BrN4O2

>  <Molecular Weight>
471.399000

>  <IUPAC Name>
6-bromo-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1H-indole-2-carboxamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCNC(=O)C3=CC4=C(N3)C=C(C=C4)Br

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCNC(=O)C3=CC4=C(N3)C=C(C=C4)Br

>  <InChI Std. ID>
InChI=1S/C23H27BrN4O2/c1-30-22-6-3-2-5-21(22)28-13-11-27(12-14-28)10-4-9-25-23(29)20-15-17-7-8-18(24)16-19(17)26-20/h2-3,5-8,15-16,26H,4,9-14H2,1H3,(H,25,29)

>  <InChI Key>
BPJYGSOSCIHFSO-UHFFFAOYSA-N

