
 CHEMBL1924050

 72 76  0  0  0  0  0  0  0  0999 V2000
    2.1578   -0.2645    0.1311 C   0  0  0  0  0
    1.5054   -1.6537   -0.0594 C   0  0  0  0  0
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   -2.0555   -1.3484    1.4573 C   0  0  0  0  0
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    1.9155   -2.1557   -1.4974 C   0  0  0  0  0
    1.1548   -2.4126   -2.4234 O   0  0  0  0  0
    3.2678   -2.3934   -1.6255 O   0  0  0  0  0
    3.6583   -2.9236   -2.9160 C   0  0  0  0  0
    2.9864   -4.2878   -3.2048 C   0  0  0  0  0
    4.0328   -5.4419   -3.0957 N   0  0  0  0  0
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    4.0420   -8.0380   -3.1035 C   0  0  0  0  0
    3.0993   -9.2181   -3.0514 C   0  0  0  0  0
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    1.9458   -2.6648    0.9785 N   0  0  0  0  0
    3.3293   -2.5787    1.4479 C   0  0  0  0  0
    3.6162   -3.5223    2.6200 C   0  0  0  0  0
    3.2015   -4.9525    2.3109 C   0  0  0  0  0
    1.7441   -4.9807    1.8751 C   0  0  0  0  0
    1.5038   -4.0376    0.6959 C   0  0  0  0  0
    3.2425   -0.2883   -0.0216 H   0  0  0  0  0
    1.9614    0.1395    1.1317 H   0  0  0  0  0
    1.7667    0.4606   -0.5938 H   0  0  0  0  0
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   -3.8847   -0.7901    0.4687 H   0  0  0  0  0
   -2.5321   -1.4963    2.4231 H   0  0  0  0  0
   -0.1182   -1.8603    2.2006 H   0  0  0  0  0
    3.3694   -2.1917   -3.6819 H   0  0  0  0  0
    2.5971   -4.3214   -4.2290 H   0  0  0  0  0
    2.1866   -4.5384   -2.5046 H   0  0  0  0  0
    4.4842   -5.5171   -5.1916 H   0  0  0  0  0
    5.8195   -6.0177   -4.1133 H   0  0  0  0  0
    6.6470   -3.8744   -4.3897 H   0  0  0  0  0
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    6.6839   -4.2724   -1.8939 H   0  0  0  0  0
    5.5372   -3.4982   -0.8309 H   0  0  0  0  0
    5.4417   -6.1700   -1.6391 H   0  0  0  0  0
    4.0445   -5.2913   -0.9647 H   0  0  0  0  0
    2.6365   -6.7080   -4.0890 H   0  0  0  0  0
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    4.6890   -8.0720   -2.2216 H   0  0  0  0  0
    4.6966   -8.1260   -3.9777 H   0  0  0  0  0
    2.9864   -9.4913   -5.2097 H   0  0  0  0  0
    0.5005  -12.1181   -2.9339 H   0  0  0  0  0
    1.2998  -11.0807   -0.8164 H   0  0  0  0  0
    2.9399   -9.2424   -0.8817 H   0  0  0  0  0
    3.5586   -1.5701    1.8062 H   0  0  0  0  0
    4.0303   -2.8059    0.6427 H   0  0  0  0  0
    4.6855   -3.4933    2.8599 H   0  0  0  0  0
    3.0801   -3.1720    3.5110 H   0  0  0  0  0
    3.8369   -5.3604    1.5156 H   0  0  0  0  0
    3.3441   -5.5856    3.1933 H   0  0  0  0  0
    1.4644   -6.0021    1.5928 H   0  0  0  0  0
    1.1016   -4.6924    2.7164 H   0  0  0  0  0
    2.0303   -4.4389   -0.1751 H   0  0  0  0  0
    0.4344   -4.0693    0.4606 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2 29  1  0  0  0
  2  9  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 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8 42  1  0  0  0
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  9 10  2  0  0  0
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 22 23  2  0  0  0
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 24 25  2  0  0  0
 24 28  1  0  0  0
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 29 34  1  0  0  0
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 33 34  1  0  0  0
 33 69  1  0  0  0
 33 70  1  0  0  0
 34 71  1  0  0  0
 34 72  1  0  0  0
M  CHG  1  14   1
M  END

>  <Chemical Name>
CHEMBL1924050

>  <PubChem CID>
57400424

>  <Formula>
C29H38FN2O2+

>  <Molecular Weight>
465.633000

>  <IUPAC Name>
[(3R)-1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C1=CC=CC=C1)(C(=O)OC2C[N+]3(CCC2CC3)CCC4=CC(=CC=C4)F)N5CCCCC5

>  <Isomeric SMILES>
C[C@](C1=CC=CC=C1)(C(=O)O[C@H]2C[N+]3(CCC2CC3)CCC4=CC(=CC=C4)F)N5CCCCC5

>  <InChI Std. ID>
InChI=1S/C29H38FN2O2/c1-29(25-10-4-2-5-11-25,31-16-6-3-7-17-31)28(33)34-27-22-32(19-14-24(27)15-20-32)18-13-23-9-8-12-26(30)21-23/h2,4-5,8-12,21,24,27H,3,6-7,13-20,22H2,1H3/q+1/t24?,27-,29-,32?/m0/s1

>  <InChI Key>
ACGBRZCIFNWBLV-NNMXADRKSA-N

