
 CHEMBL549577

 46 50  0  0  0  0  0  0  0  0999 V2000
   -1.0360    0.4537   -0.3728 C   0  0  0  0  0
   -2.2011   -0.4713   -0.7616 C   0  0  0  0  0
   -1.8595   -1.8997   -0.5782 N   0  0  0  0  0
   -0.7162   -2.2335   -1.4557 C   0  0  0  0  0
    0.4921   -1.3208   -1.1906 C   0  0  0  0  0
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   -0.2125   -1.2558    1.2230 C   0  0  0  0  0
   -1.4400   -2.1187    0.8317 C   0  0  0  0  0
    0.9096   -2.0709    1.6014 O   0  0  0  0  0
    0.8321   -2.6240    2.8449 C   0  0  0  0  0
   -0.1022   -2.4483    3.6224 O   0  0  0  0  0
    2.0614   -3.4593    3.1957 C   0  0  0  0  0
    2.4960   -4.3593    2.0611 C   0  0  0  0  0
    1.6927   -5.4327    1.6433 C   0  0  0  0  0
    2.0938   -6.2403    0.5788 C   0  0  0  0  0
    3.2955   -5.9827   -0.0778 C   0  0  0  0  0
    4.0992   -4.9198    0.3330 C   0  0  0  0  0
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    4.5627   -3.1014    1.7506 O   0  0  0  0  0
    4.3530   -2.4484    2.9412 C   0  0  0  0  0
    5.3874   -1.6201    3.3816 C   0  0  0  0  0
    5.2693   -0.9341    4.5898 C   0  0  0  0  0
    4.1146   -1.0733    5.3577 C   0  0  0  0  0
    3.0761   -1.8933    4.9144 C   0  0  0  0  0
    3.1865   -2.5855    3.6976 C   0  0  0  0  0
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    1.3834   -1.9258   -0.9948 H   0  0  0  0  0
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    1.0573    0.2254    0.2286 H   0  0  0  0  0
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    1.4679   -7.0701    0.2606 H   0  0  0  0  0
    3.6087   -6.6117   -0.9074 H   0  0  0  0  0
    5.0391   -4.7226   -0.1752 H   0  0  0  0  0
    6.2901   -1.5170    2.7860 H   0  0  0  0  0
    6.0784   -0.2949    4.9334 H   0  0  0  0  0
    4.0222   -0.5412    6.3014 H   0  0  0  0  0
    2.1779   -1.9868    5.5233 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
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  2 29  1  0  0  0
  3  8  1  0  0  0
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  4 30  1  0  0  0
  4 31  1  0  0  0
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  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
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  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
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 10 11  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL549577

>  <PubChem CID>
939077

>  <Formula>
C21H21NO3

>  <Molecular Weight>
335.403000

>  <IUPAC Name>
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate

>  <XlogP>
3.200

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN2CCC1C(C2)OC(=O)C3C4=CC=CC=C4OC5=CC=CC=C35

>  <Isomeric SMILES>
C1CN2CCC1[C@H](C2)OC(=O)C3C4=CC=CC=C4OC5=CC=CC=C35

>  <InChI Std. ID>
InChI=1S/C21H21NO3/c23-21(25-19-13-22-11-9-14(19)10-12-22)20-15-5-1-3-7-17(15)24-18-8-4-2-6-16(18)20/h1-8,14,19-20H,9-13H2/t19-/m0/s1

>  <InChI Key>
DAIWBMZPSVQRCH-IBGZPJMESA-N

