
 CHEMBL287821

 55 56  0  0  0  0  0  0  0  0999 V2000
    0.0671   -0.9351    2.3874 C   0  0  0  0  0
    1.4318   -0.7705    1.8834 N   0  0  0  0  0
    1.8417    0.4333    1.3792 C   0  0  0  0  0
    3.1407    0.5926    0.8955 C   0  0  0  0  0
    4.0233   -0.4846    0.9237 C   0  0  0  0  0
    3.6016   -1.7172    1.4365 C   0  0  0  0  0
    2.2881   -1.8354    1.9212 C   0  0  0  0  0
    4.5449   -2.8956    1.4703 C   0  0  0  0  0
    4.0082   -4.0551    0.6198 C   0  0  0  0  0
    4.9436   -5.2615    0.6528 C   0  0  0  0  0
    4.3316   -6.3049   -0.0750 O   0  0  0  0  0
    5.1380   -7.4661   -0.0985 C   0  0  0  0  0
    5.2113   -8.1516    1.2702 C   0  0  0  0  0
    5.5125   -9.5467    0.8332 C   0  0  0  0  0
    4.5094   -9.6365   -0.3080 C   0  0  0  0  0
    4.5645   -8.4026   -0.9972 O   0  0  0  0  0
    4.7628  -10.7996   -1.2368 C   0  0  0  0  0
    5.9678  -10.9021   -1.9488 C   0  0  0  0  0
    6.1940  -11.9865   -2.8237 C   0  0  0  0  0
    5.1977  -12.9637   -2.9926 C   0  0  0  0  0
    3.9923  -12.8573   -2.2688 C   0  0  0  0  0
    3.7816  -11.7858   -1.4018 C   0  0  0  0  0
    5.4428  -13.9922   -3.8511 O   0  0  0  0  0
    4.5100  -14.8355   -4.4292 C   0  0  0  0  0
    7.3540  -12.1150   -3.5241 O   0  0  0  0  0
    8.4174  -11.2368   -3.4767 C   0  0  0  0  0
   -2.2779   -3.7546   -2.0582 I   0  0  0  0  0
   -0.5231    0.0022    2.2974 H   0  0  0  0  0
    0.0947   -1.2268    3.4594 H   0  0  0  0  0
   -0.4530   -1.7284    1.8089 H   0  0  0  0  0
    1.1626    1.2772    1.3499 H   0  0  0  0  0
    3.4606    1.5478    0.4989 H   0  0  0  0  0
    5.0302   -0.3593    0.5455 H   0  0  0  0  0
    1.9491   -2.7818    2.3280 H   0  0  0  0  0
    4.6669   -3.2249    2.5252 H   0  0  0  0  0
    5.5452   -2.6036    1.0827 H   0  0  0  0  0
    3.8804   -3.7212   -0.4336 H   0  0  0  0  0
    3.0192   -4.3758    1.0111 H   0  0  0  0  0
    5.0735   -5.5515    1.7184 H   0  0  0  0  0
    5.9205   -4.9750    0.2013 H   0  0  0  0  0
    6.1630   -7.2516   -0.4854 H   0  0  0  0  0
    4.2017   -8.1405    1.7447 H   0  0  0  0  0
    5.9467   -7.7134    1.9777 H   0  0  0  0  0
    6.5570   -9.5775    0.4471 H   0  0  0  0  0
    5.3899  -10.3204    1.6206 H   0  0  0  0  0
    3.4861   -9.7230    0.1303 H   0  0  0  0  0
    6.7207  -10.1365   -1.8208 H   0  0  0  0  0
    3.2133  -13.5989   -2.3562 H   0  0  0  0  0
    2.8469  -11.7256   -0.8578 H   0  0  0  0  0
    4.6750  -14.8425   -5.5260 H   0  0  0  0  0
    3.4628  -14.5145   -4.2707 H   0  0  0  0  0
    4.6514  -15.8651   -4.0430 H   0  0  0  0  0
    9.2211  -11.6058   -4.1458 H   0  0  0  0  0
    8.8210  -11.1746   -2.4432 H   0  0  0  0  0
    8.1010  -10.2310   -3.8269 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
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 46  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 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
 21 48  1  0  0  0
 22 49  1  0  0  0
 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>
CHEMBL287821

>  <PubChem CID>
44283931

>  <Formula>
C21H28INO4

>  <Molecular Weight>
485.362000

>  <IUPAC Name>
3-[3-[(2S,5R)-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+;/m1./s1

>  <InChI Key>
CNOUBRWQDCOUPS-WKOQGQMTSA-M

