
 CHEMBL339944

 49 53  0  0  0  0  0  0  0  0999 V2000
    1.6419   -1.3215   -1.0155 C   0  0  0  0  0
    1.5163   -0.0142   -0.2418 C   0  0  0  0  0
    0.0593    0.4519   -0.1949 C   0  0  0  0  0
   -0.8691   -0.5419    0.3764 N   0  0  0  0  0
   -0.7600   -1.7957   -0.3977 C   0  0  0  0  0
    0.6597   -2.3618   -0.4898 C   0  0  0  0  0
   -0.7298   -0.7360    1.8561 C   0  0  0  0  0
   -0.8212    0.6133    2.6709 C   0  0  0  0  0
   -2.2092    1.2535    2.4401 C   0  0  0  0  0
   -3.3102    0.2765    2.9077 C   0  0  0  0  0
   -2.6673   -0.9760    3.5535 C   0  0  0  0  0
   -1.8449   -1.7146    2.4492 C   0  0  0  0  0
   -1.2932   -3.0456    2.9503 C   0  0  0  0  0
   -0.0541   -3.2876    3.5182 C   0  0  0  0  0
    0.0407   -4.6165    3.8217 N   0  0  0  0  0
   -1.1269   -5.2611    3.4977 C   0  0  0  0  0
   -1.4784   -6.6087    3.6479 C   0  0  0  0  0
   -2.7604   -6.9911    3.2468 C   0  0  0  0  0
   -3.6514   -6.0609    2.7178 C   0  0  0  0  0
   -3.2789   -4.7187    2.5667 C   0  0  0  0  0
   -1.9890   -4.3041    2.9601 C   0  0  0  0  0
   -1.7084   -0.4891    4.6201 C   0  0  0  0  0
   -0.7352    0.3080    4.1577 C   0  0  0  0  0
    1.4367   -1.1337   -2.0769 H   0  0  0  0  0
    2.6666   -1.7031   -0.9515 H   0  0  0  0  0
    2.1326    0.7542   -0.7225 H   0  0  0  0  0
    1.9098   -0.1430    0.7732 H   0  0  0  0  0
   -0.0081    1.4151    0.3185 H   0  0  0  0  0
   -0.2699    0.6739   -1.2194 H   0  0  0  0  0
   -1.4351   -2.5704   -0.0233 H   0  0  0  0  0
   -1.1195   -1.5908   -1.4157 H   0  0  0  0  0
    0.9899   -2.7181    0.4923 H   0  0  0  0  0
    0.6618   -3.2320   -1.1567 H   0  0  0  0  0
    0.2665   -1.1482    2.0464 H   0  0  0  0  0
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   -2.5638   -1.9529    1.6547 H   0  0  0  0  0
    0.7727   -2.6242    3.7338 H   0  0  0  0  0
    0.8443   -5.0624    4.2409 H   0  0  0  0  0
   -0.7869   -7.3320    4.0644 H   0  0  0  0  0
   -3.0655   -8.0293    3.3534 H   0  0  0  0  0
   -4.6471   -6.3780    2.4189 H   0  0  0  0  0
   -3.9852   -4.0043    2.1554 H   0  0  0  0  0
   -1.7994   -0.7998    5.6537 H   0  0  0  0  0
    0.0417    0.7271    4.7851 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 22  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 21  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
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 15 16  1  0  0  0
 15 43  1  0  0  0
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 16 17  2  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 22 23  2  0  0  0
 22 48  1  0  0  0
 23 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL339944

>  <PubChem CID>
44351288

>  <Formula>
C21H26N2

>  <Molecular Weight>
306.453000

>  <IUPAC Name>
3-(3-piperidin-1-yl-2-bicyclo[2.2.2]oct-5-enyl)-1H-indole

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
C1CCN(CC1)C2C3CCC(C2C4=CNC5=CC=CC=C54)C=C3

>  <Isomeric SMILES>
C1CCN(CC1)C2C3CCC(C2C4=CNC5=CC=CC=C54)C=C3

>  <InChI Std. ID>
InChI=1S/C21H26N2/c1-4-12-23(13-5-1)21-16-10-8-15(9-11-16)20(21)18-14-22-19-7-3-2-6-17(18)19/h2-3,6-8,10,14-16,20-22H,1,4-5,9,11-13H2

>  <InChI Key>
RBUWJVDSTORLDM-UHFFFAOYSA-N

