
 CHEMBL568775

 59 61  0  0  0  0  0  0  0  0999 V2000
    2.0873   -0.5354   -2.9089 C   0  0  0  0  0
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    2.1925   -1.1058   -0.3200 H   0  0  0  0  0
    1.8710    0.6433   -0.4864 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
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  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
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M  CHG  2   2   1  27  -1
M  END

>  <Chemical Name>
CHEMBL568775

>  <PubChem CID>
44627955

>  <Formula>
C23H32INO2

>  <Molecular Weight>
481.418000

>  <IUPAC Name>
(S)-cyclohexyl-[5-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]furan-2-yl]-phenylmethanol;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C[N+]1(CCCC1C2=CC=C(O2)C(C3CCCCC3)(C4=CC=CC=C4)O)C.[I-]

>  <Isomeric SMILES>
C[N+]1(CCC[C@@H]1C2=CC=C(O2)[C@](C3CCCCC3)(C4=CC=CC=C4)O)C.[I-]

>  <InChI Std. ID>
InChI=1S/C23H32NO2.HI/c1-24(2)17-9-14-20(24)21-15-16-22(26-21)23(25,18-10-5-3-6-11-18)19-12-7-4-8-13-19;/h3,5-6,10-11,15-16,19-20,25H,4,7-9,12-14,17H2,1-2H3;1H/q+1;/p-1/t20-,23-;/m1./s1

>  <InChI Key>
BEZNQWHLSZMASN-KFWGXXPESA-M

