
 CHEMBL34063

 55 56  0  0  0  0  0  0  0  0999 V2000
   -1.7931   -1.5995   -3.2361 C   0  0  0  0  0
   -0.4161   -1.5721   -2.7376 N   0  0  0  0  0
    0.0556   -0.4694   -2.0789 C   0  0  0  0  0
    1.3657   -0.4377   -1.6020 C   0  0  0  0  0
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    2.5957   -3.8723   -2.6734 C   0  0  0  0  0
    3.0001   -4.4926   -1.3276 C   0  0  0  0  0
    3.8889   -5.7179   -1.5170 C   0  0  0  0  0
    4.1925   -6.2550   -0.2448 O   0  0  0  0  0
    4.9747   -7.4231   -0.3859 C   0  0  0  0  0
    5.3094   -7.9873    0.9876 C   0  0  0  0  0
    5.6644   -9.3863    0.5888 C   0  0  0  0  0
    4.5118   -9.6453   -0.3787 C   0  0  0  0  0
    4.2704   -8.4403   -1.0775 O   0  0  0  0  0
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    5.8517  -10.6916   -2.2529 C   0  0  0  0  0
    6.0650  -11.7095   -3.2106 C   0  0  0  0  0
    5.1718  -12.7934   -3.2706 C   0  0  0  0  0
    4.0938  -12.8630   -2.3655 C   0  0  0  0  0
    3.8988  -11.8587   -1.4184 C   0  0  0  0  0
    5.3718  -13.7423   -4.2243 O   0  0  0  0  0
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    4.3018   -3.7664    5.6505 I   0  0  0  0  0
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   -2.3461   -2.4408   -2.7655 H   0  0  0  0  0
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    1.7360    0.4372   -1.0827 H   0  0  0  0  0
    3.2121   -1.5109   -1.4261 H   0  0  0  0  0
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    2.0800   -4.7974   -0.7807 H   0  0  0  0  0
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    4.8201   -5.4046   -2.0433 H   0  0  0  0  0
    3.3222   -6.4514   -2.1349 H   0  0  0  0  0
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    6.6392   -9.3491    0.0519 H   0  0  0  0  0
    5.7430  -10.1151    1.4236 H   0  0  0  0  0
    3.5964   -9.8564    0.2237 H   0  0  0  0  0
    6.5009   -9.8360   -2.1913 H   0  0  0  0  0
    3.3943  -13.6874   -2.3924 H   0  0  0  0  0
    3.0564  -11.9264   -0.7415 H   0  0  0  0  0
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    3.5263  -14.3135   -4.8941 H   0  0  0  0  0
    4.3096  -15.4133   -3.6687 H   0  0  0  0  0
    9.0650  -11.1684   -4.1146 H   0  0  0  0  0
    7.9696   -9.8301   -3.6494 H   0  0  0  0  0
    8.0223  -10.3748   -5.3471 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
 13 42  1  0  0  0
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 15 17  1  0  0  0
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 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
 19 25  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
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 23 24  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 26 53  1  0  0  0
 26 54  1  0  0  0
 26 55  1  0  0  0
M  CHG  2   2   1  27  -1
M  END

>  <Chemical Name>
CHEMBL34063

>  <PubChem CID>
44283916

>  <Formula>
C21H28INO4

>  <Molecular Weight>
485.362000

>  <IUPAC Name>
3-[3-[(2S,5S)-5-(3,4-dimethoxyphenyl)oxolan-2-yl]oxypropyl]-1-methylpyridin-1-ium;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C[N+]1=CC=CC(=C1)CCCOC2CCC(O2)C3=CC(=C(C=C3)OC)OC.[I-]

>  <Isomeric SMILES>
C[N+]1=CC=CC(=C1)CCCO[C@@H]2CC[C@H](O2)C3=CC(=C(C=C3)OC)OC.[I-]

>  <InChI Std. ID>
InChI=1S/C21H28NO4.HI/c1-22-12-4-6-16(15-22)7-5-13-25-21-11-10-18(26-21)17-8-9-19(23-2)20(14-17)24-3;/h4,6,8-9,12,14-15,18,21H,5,7,10-11,13H2,1-3H3;1H/q+1;/p-1/t18-,21-;/m0./s1

>  <InChI Key>
CNOUBRWQDCOUPS-ZXRBMNSTSA-M

