
 CHEMBL1921911

 79 84  0  0  0  0  0  0  0  0999 V2000
    2.2563   -0.1662    0.2419 C   0  0  0  0  0
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    2.4976   -4.0497   -4.2902 H   0  0  0  0  0
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    0.3679  -13.5417   -1.4026 H   0  0  0  0  0
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    2.4269   -8.9484   -5.3686 H   0  0  0  0  0
    3.6909   -1.5895    1.7900 H   0  0  0  0  0
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    4.7835   -3.5926    2.7274 H   0  0  0  0  0
    3.2239   -3.2284    3.4626 H   0  0  0  0  0
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  1  2  1  0  0  0
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  2 31  1  0  0  0
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  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
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  6  7  1  0  0  0
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  7 43  1  0  0  0
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  9 10  2  0  0  0
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M  CHG  1  14   1
M  END

>  <Chemical Name>
CHEMBL1921911

>  <PubChem CID>
57395952

>  <Formula>
C31H43N2O3+

>  <Molecular Weight>
491.696000

>  <IUPAC Name>
[(3R)-1-[2-(2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C1=CC=CC=C1)(C(=O)OC2C[N+]3(CCC2CC3)CCC4=CC5CCOC5C=C4)N6CCCCC6

>  <Isomeric SMILES>
C[C@](C1=CC=CC=C1)(C(=O)O[C@H]2C[N+]3(CCC2CC3)CCC4=CC5CCOC5C=C4)N6CCCCC6

>  <InChI Std. ID>
InChI=1S/C31H43N2O3/c1-31(27-8-4-2-5-9-27,32-16-6-3-7-17-32)30(34)36-29-23-33(19-13-25(29)14-20-33)18-12-24-10-11-28-26(22-24)15-21-35-28/h2,4-5,8-11,22,25-26,28-29H,3,6-7,12-21,23H2,1H3/q+1/t25?,26?,28?,29-,31-,33?/m0/s1

>  <InChI Key>
AIMRQTXCPBQWFD-FYQWWBFWSA-N

