
 CHEMBL127587

 45 47  0  0  0  0  0  0  0  0999 V2000
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   -2.2845   -0.9765   -1.2869 C   0  0  0  0  0
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   -1.3863   -2.7174    0.1167 C   0  0  0  0  0
    0.5649   -2.2460    1.5339 O   0  0  0  0  0
    0.4704   -3.0798    2.6054 C   0  0  0  0  0
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    0.0232   -8.6608    2.5003 I   0  0  0  0  0
    2.9265   -2.6272    3.1213 C   0  0  0  0  0
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    4.9171   -0.6384    3.3830 C   0  0  0  0  0
    4.1678   -1.0249    4.4888 C   0  0  0  0  0
    3.1794   -2.0037    4.3582 C   0  0  0  0  0
    1.7000   -4.3257    4.2977 O   0  0  0  0  0
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    4.3525   -0.5704    5.4585 H   0  0  0  0  0
    2.6115   -2.2888    5.2432 H   0  0  0  0  0
    0.7846   -4.6677    4.3366 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL127587

>  <PubChem CID>
10365181

>  <Formula>
C18H22INO3

>  <Molecular Weight>
427.282000

>  <IUPAC Name>
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (E,2R)-2-hydroxy-5-iodo-2-phenylpent-4-enoate

>  <XlogP>
3.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN2CCC1C(C2)OC(=O)C(CC=CI)(C3=CC=CC=C3)O

>  <Isomeric SMILES>
C1CN2CCC1[C@H](C2)OC(=O)[C@@](C/C=C/I)(C3=CC=CC=C3)O

>  <InChI Std. ID>
InChI=1S/C18H22INO3/c19-10-4-9-18(22,15-5-2-1-3-6-15)17(21)23-16-13-20-11-7-14(16)8-12-20/h1-6,10,14,16,22H,7-9,11-13H2/b10-4+/t16-,18+/m0/s1

>  <InChI Key>
MMUQVFDMUDOFSH-UCPUOCAQSA-N

