
 CHEMBL3088086

 73 77  0  0  0  0  0  0  0  0999 V2000
    1.6811    1.1861   -3.0851 C   0  0  0  0  0
    1.2264    2.1433   -1.9879 C   0  0  0  0  0
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    0.0544   -2.0209    0.6826 C   0  0  0  0  0
   -0.3071   -3.4025    0.8728 C   0  0  0  0  0
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    4.3964   -1.3224    0.3664 O   0  0  0  0  0
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    3.1687   -7.7727    7.0463 C   0  0  0  0  0
    1.0902    1.3966   -3.9856 H   0  0  0  0  0
    2.7223    1.4120   -3.3482 H   0  0  0  0  0
    0.1313    2.1190   -1.9224 H   0  0  0  0  0
    1.4863    3.1639   -2.2963 H   0  0  0  0  0
    2.9183    1.8854   -0.6362 H   0  0  0  0  0
    1.5363    2.7337    0.0341 H   0  0  0  0  0
    1.1725    0.7873    1.1144 H   0  0  0  0  0
    0.2340    0.4863   -0.3144 H   0  0  0  0  0
    3.4922   -0.1752   -1.8365 H   0  0  0  0  0
    2.8689   -1.7823   -1.9551 H   0  0  0  0  0
    1.7607   -0.8538   -3.6857 H   0  0  0  0  0
    0.5272   -0.5611   -2.4739 H   0  0  0  0  0
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   -1.2709   -3.7337    1.2337 H   0  0  0  0  0
    0.7042   -5.2634    0.4984 H   0  0  0  0  0
    2.7338   -3.5026    0.6152 H   0  0  0  0  0
    2.0608   -3.5801   -1.0440 H   0  0  0  0  0
    5.2115    0.3329    2.1891 H   0  0  0  0  0
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    6.0909   -1.2515    5.6024 H   0  0  0  0  0
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    1.8283    0.5228    3.9002 H   0  0  0  0  0
    2.3469   -1.4715    5.7695 H   0  0  0  0  0
    2.1690   -1.7875    4.0196 H   0  0  0  0  0
    5.3873   -3.4744    4.8238 H   0  0  0  0  0
    3.7061   -3.7327    4.2999 H   0  0  0  0  0
    2.9360   -3.2450    6.6601 H   0  0  0  0  0
    4.6168   -3.0489    7.1740 H   0  0  0  0  0
    3.6574   -5.2524    7.7117 H   0  0  0  0  0
    5.0710   -5.4192    6.6200 H   0  0  0  0  0
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    1.5125  -10.6367    6.2290 H   0  0  0  0  0
    2.8981   -9.6695    8.0412 H   0  0  0  0  0
    3.7740   -7.3966    7.8633 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
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  2 37  1  0  0  0
  3  4  1  0  0  0
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  3 39  1  0  0  0
  4  5  1  0  0  0
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  5  6  1  0  0  0
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  7 44  1  0  0  0
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  8  9  2  0  0  0
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  9 10  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
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 31 32  1  0  0  0
 31 71  1  0  0  0
 32 33  2  0  0  0
 32 72  1  0  0  0
 33 73  1  0  0  0
M  CHG  1  18   1
M  END

>  <Chemical Name>
CHEMBL3088086

>  <PubChem CID>
72545526

>  <Formula>
C29H40NO3+

>  <Molecular Weight>
450.643000

>  <IUPAC Name>
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCCC(CC1)(C2=CC=CC2)C(=O)OC3C[N+]4(CCC3CC4)CCCOC5=CC=CC=C5

>  <Isomeric SMILES>
C1CCCC(CC1)(C2=CC=CC2)C(=O)O[C@H]3C[N+]4(CCC3CC4)CCCOC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C29H40NO3/c31-28(29(25-11-6-7-12-25)17-8-1-2-9-18-29)33-27-23-30(20-15-24(27)16-21-30)19-10-22-32-26-13-4-3-5-14-26/h3-7,11,13-14,24,27H,1-2,8-10,12,15-23H2/q+1/t24?,27-,30?/m0/s1

>  <InChI Key>
AKFPOKNYHMXDIT-ROTRRZJSSA-N

