
 CHEMBL338310

 50 54  0  0  0  0  0  0  0  0999 V2000
   -2.1608   -0.0642   -1.4051 C   0  0  0  0  0
   -2.1464   -1.5616   -1.1179 C   0  0  0  0  0
   -0.7183   -2.0618   -0.8863 C   0  0  0  0  0
   -0.0025   -1.3521    0.1932 N   0  0  0  0  0
    0.0145    0.0921   -0.1321 C   0  0  0  0  0
   -1.3712    0.7056   -0.3527 C   0  0  0  0  0
   -0.5164   -1.6419    1.5687 C   0  0  0  0  0
   -0.5817   -3.1640    1.8843 C   0  0  0  0  0
    0.8089   -3.8145    1.8753 C   0  0  0  0  0
    1.7527   -3.0590    2.8202 C   0  0  0  0  0
    0.9534   -2.0445    3.6627 C   0  0  0  0  0
    0.3781   -0.9664    2.6927 C   0  0  0  0  0
   -0.3214    0.1485    3.4493 C   0  0  0  0  0
   -1.6642    0.2494    3.7692 C   0  0  0  0  0
   -1.8636    1.4097    4.4664 N   0  0  0  0  0
   -0.6725    2.0706    4.6383 C   0  0  0  0  0
   -0.3994    3.2736    5.3002 C   0  0  0  0  0
    0.9276    3.7097    5.3301 C   0  0  0  0  0
    1.9376    2.9714    4.7192 C   0  0  0  0  0
    1.6452    1.7727    4.0576 C   0  0  0  0  0
    0.3140    1.3076    4.0131 C   0  0  0  0  0
   -0.1809   -2.7939    4.3795 C   0  0  0  0  0
   -1.1159   -3.2934    3.3026 C   0  0  0  0  0
   -2.2230   -3.7608    3.5551 O   0  0  0  0  0
   -1.7176    0.1175   -2.3923 H   0  0  0  0  0
   -3.1919    0.3034   -1.4464 H   0  0  0  0  0
   -2.5905   -2.0979   -1.9644 H   0  0  0  0  0
   -2.7736   -1.7790   -0.2456 H   0  0  0  0  0
   -0.7211   -3.1441   -0.7272 H   0  0  0  0  0
   -0.1468   -1.9320   -1.8157 H   0  0  0  0  0
    0.5530    0.6753    0.6203 H   0  0  0  0  0
    0.6045    0.2219   -1.0499 H   0  0  0  0  0
   -1.9325    0.7256    0.5880 H   0  0  0  0  0
   -1.2611    1.7485   -0.6721 H   0  0  0  0  0
   -1.5418   -1.2639    1.6347 H   0  0  0  0  0
   -1.2675   -3.7041    1.2247 H   0  0  0  0  0
    0.7303   -4.8583    2.2057 H   0  0  0  0  0
    1.2297   -3.8384    0.8642 H   0  0  0  0  0
    2.2740   -3.7716    3.4703 H   0  0  0  0  0
    2.5266   -2.5421    2.2399 H   0  0  0  0  0
    1.6169   -1.5819    4.4031 H   0  0  0  0  0
    1.2566   -0.5139    2.2130 H   0  0  0  0  0
   -2.5028   -0.4046    3.5662 H   0  0  0  0  0
   -2.7540    1.7306    4.8209 H   0  0  0  0  0
   -1.1846    3.8490    5.7794 H   0  0  0  0  0
    1.1736    4.6382    5.8403 H   0  0  0  0  0
    2.9644    3.3267    4.7567 H   0  0  0  0  0
    2.4434    1.2060    3.5880 H   0  0  0  0  0
   -0.7283   -2.1406    5.0638 H   0  0  0  0  0
    0.2066   -3.6502    4.9410 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 22  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 21  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
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 19 20  1  0  0  0
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 20 21  2  0  0  0
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 23 24  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL338310

>  <PubChem CID>
44351485

>  <Formula>
C21H26N2O

>  <Molecular Weight>
322.452000

>  <IUPAC Name>
2-(1H-indol-3-yl)-3-piperidin-1-ylbicyclo[2.2.2]octan-5-one

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CCN(CC1)C2C3CCC(C2C4=CNC5=CC=CC=C54)CC3=O

>  <Isomeric SMILES>
C1CCN(CC1)C2C3CCC(C2C4=CNC5=CC=CC=C54)CC3=O

>  <InChI Std. ID>
InChI=1S/C21H26N2O/c24-19-12-14-8-9-16(19)21(23-10-4-1-5-11-23)20(14)17-13-22-18-7-3-2-6-15(17)18/h2-3,6-7,13-14,16,20-22H,1,4-5,8-12H2

>  <InChI Key>
SQIRNABIBUHYJX-UHFFFAOYSA-N

