
 CHEMBL457807

 52 55  0  0  0  0  0  0  0  0999 V2000
    8.1327    4.3368   -5.2884 C   0  0  0  0  0
    7.5225    2.9851   -5.0443 C   0  0  0  0  0
    6.8743    2.3913   -5.8975 O   0  0  0  0  0
    7.7420    2.5087   -3.7736 N   0  0  0  0  0
    7.3318    1.1787   -3.3647 C   0  0  0  0  0
    6.5787    1.1764   -2.0309 C   0  0  0  0  0
    7.3745    1.7235   -0.8794 C   0  0  0  0  0
    7.0804    2.8422   -0.1117 C   0  0  0  0  0
    8.0639    2.9641    0.8420 N   0  0  0  0  0
    9.0114    1.9829    0.6923 C   0  0  0  0  0
    8.5943    1.1701   -0.3587 C   0  0  0  0  0
    9.3863    0.0486   -0.6973 C   0  0  0  0  0
   10.5804   -0.1965   -0.0106 C   0  0  0  0  0
   10.9658    0.6466    1.0313 C   0  0  0  0  0
   10.1880    1.7464    1.4104 C   0  0  0  0  0
   11.4459   -1.2275   -0.2654 O   0  0  0  0  0
   11.1731   -2.0237   -1.4127 C   0  0  0  0  0
    5.9543    3.8343   -0.1381 C   0  0  0  0  0
    5.2552    3.9163    1.1401 N   0  0  0  0  0
    4.4951    2.7288    1.5856 C   0  0  0  0  0
    3.5424    3.1970    2.6976 C   0  0  0  0  0
    3.3709    4.6263    2.3064 C   0  0  0  0  0
    4.3708    4.9804    1.3891 C   0  0  0  0  0
    4.4204    6.2771    0.9038 C   0  0  0  0  0
    3.4668    7.2061    1.3422 C   0  0  0  0  0
    2.4862    6.8333    2.2719 C   0  0  0  0  0
    2.4295    5.5334    2.7681 C   0  0  0  0  0
    1.2340    8.1173    2.8730 Br  0  0  0  0  0
    7.5896    5.0934   -4.7162 H   0  0  0  0  0
    8.0693    4.5777   -6.3533 H   0  0  0  0  0
    9.1865    4.3342   -4.9962 H   0  0  0  0  0
    8.3836    3.0036   -3.1634 H   0  0  0  0  0
    8.2434    0.5745   -3.3116 H   0  0  0  0  0
    6.6962    0.7273   -4.1351 H   0  0  0  0  0
    6.2820    0.1481   -1.7898 H   0  0  0  0  0
    5.6503    1.7464   -2.1499 H   0  0  0  0  0
    8.0649    3.6708    1.5665 H   0  0  0  0  0
    9.0491   -0.6037   -1.4923 H   0  0  0  0  0
   11.8930    0.4444    1.5636 H   0  0  0  0  0
   10.4972    2.3897    2.2276 H   0  0  0  0  0
   11.9865   -2.7477   -1.5200 H   0  0  0  0  0
   11.1486   -1.4145   -2.3229 H   0  0  0  0  0
   10.2417   -2.5857   -1.2882 H   0  0  0  0  0
    5.2453    3.5982   -0.9395 H   0  0  0  0  0
    6.4027    4.8034   -0.3907 H   0  0  0  0  0
    3.9111    2.3246    0.7460 H   0  0  0  0  0
    5.1588    1.9353    1.9444 H   0  0  0  0  0
    2.6049    2.6343    2.6895 H   0  0  0  0  0
    4.0178    3.1292    3.6814 H   0  0  0  0  0
    5.1868    6.5945    0.2067 H   0  0  0  0  0
    3.5047    8.2248    0.9647 H   0  0  0  0  0
    1.6820    5.2370    3.4961 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
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 15 40  1  0  0  0
 16 17  1  0  0  0
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 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
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 18 45  1  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
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 21 22  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
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 24 25  2  0  0  0
 24 50  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL457807

>  <PubChem CID>
25209999

>  <Formula>
C22H24BrN3O2

>  <Molecular Weight>
442.357000

>  <IUPAC Name>
N-[2-[2-[(5-bromo-2,3-dihydroindol-1-yl)methyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(=O)NCCC1=C(NC2=C1C=C(C=C2)OC)CN3CCC4=C3C=CC(=C4)Br

>  <Isomeric SMILES>
CC(=O)NCCC1=C(NC2=C1C=C(C=C2)OC)CN3CCC4=C3C=CC(=C4)Br

>  <InChI Std. ID>
InChI=1S/C22H24BrN3O2/c1-14(27)24-9-7-18-19-12-17(28-2)4-5-20(19)25-21(18)13-26-10-8-15-11-16(23)3-6-22(15)26/h3-6,11-12,25H,7-10,13H2,1-2H3,(H,24,27)

>  <InChI Key>
BAJRMGIGHLXDAM-UHFFFAOYSA-N

