
 CHEMBL68407

 62 63  0  0  0  0  0  0  0  0999 V2000
    0.8488   -0.5378   -0.6012 C   0  0  0  0  0
    2.3662   -0.5157   -0.4452 C   0  0  0  0  0
    2.9056    0.9193   -0.4666 C   0  0  0  0  0
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    6.5030    2.3545   -0.2354 C   0  0  0  0  0
    6.9812    3.6490   -0.2909 O   0  0  0  0  0
    8.2788    4.0569   -0.1638 C   0  0  0  0  0
    8.5259    5.4421   -0.2077 C   0  0  0  0  0
    9.8405    5.9325   -0.0397 C   0  0  0  0  0
   10.9087    5.0464    0.1486 C   0  0  0  0  0
   10.6642    3.6678    0.1558 C   0  0  0  0  0
    9.3638    3.1555    0.0098 C   0  0  0  0  0
    9.1394    1.8131    0.0390 O   0  0  0  0  0
   10.1010    0.8335    0.1927 C   0  0  0  0  0
   12.2907    5.5365    0.3810 C   0  0  0  0  0
   13.2127    4.7314    0.4175 O   0  0  0  0  0
   12.5383    6.8575    0.6076 O   0  0  0  0  0
   13.5530    7.3075    1.4011 C   0  0  0  0  0
   14.0608    6.5220    2.4550 C   0  0  0  0  0
   15.1035    6.9892    3.2596 C   0  0  0  0  0
   15.6672    8.2687    3.0305 C   0  0  0  0  0
   15.1382    9.0590    1.9815 C   0  0  0  0  0
   14.0904    8.5802    1.1835 C   0  0  0  0  0
   16.7044    8.7078    3.8318 N   0  0  0  0  0
   17.1827    7.9144    4.8432 C   0  0  0  0  0
   16.6367    6.6552    5.0861 C   0  0  0  0  0
   15.5970    6.1918    4.2950 C   0  0  0  0  0
   17.3269   10.0254    3.6261 C   0  0  0  0  0
    7.4673    6.2736   -0.4109 O   0  0  0  0  0
    7.5467    7.6207   -0.6952 C   0  0  0  0  0
    1.3016    1.8380   -4.3163 I   0  0  0  0  0
    0.4889   -1.5882   -0.5835 H   0  0  0  0  0
    0.5536   -0.0779   -1.5680 H   0  0  0  0  0
    0.3667    0.0184    0.2306 H   0  0  0  0  0
    2.8187   -1.0968   -1.2783 H   0  0  0  0  0
    2.6364   -1.0026    0.5172 H   0  0  0  0  0
    2.4524    1.4981    0.3685 H   0  0  0  0  0
    2.6262    1.4009   -1.4280 H   0  0  0  0  0
    4.8785    0.3419   -1.1560 H   0  0  0  0  0
    4.7127    0.4556    0.6413 H   0  0  0  0  0
    4.5446    2.9571    0.4605 H   0  0  0  0  0
    4.7053    2.8356   -1.3373 H   0  0  0  0  0
    6.9367    1.7603   -1.0696 H   0  0  0  0  0
    6.7665    1.8990    0.7449 H   0  0  0  0  0
   10.0331    6.9965   -0.0523 H   0  0  0  0  0
   11.4945    2.9906    0.3017 H   0  0  0  0  0
    9.6096   -0.1601    0.1745 H   0  0  0  0  0
   10.6192    0.9510    1.1688 H   0  0  0  0  0
   10.8336    0.8791   -0.6411 H   0  0  0  0  0
   13.6409    5.5448    2.6598 H   0  0  0  0  0
   15.5292   10.0441    1.7693 H   0  0  0  0  0
   13.7022    9.1990    0.3841 H   0  0  0  0  0
   17.9957    8.2526    5.4731 H   0  0  0  0  0
   17.0232    6.0407    5.8886 H   0  0  0  0  0
   15.1774    5.2110    4.4865 H   0  0  0  0  0
   18.1469   10.2177    4.3527 H   0  0  0  0  0
   16.5698   10.8273    3.7574 H   0  0  0  0  0
   17.7652   10.0813    2.6078 H   0  0  0  0  0
    6.5195    8.0238   -0.8137 H   0  0  0  0  0
    8.0934    7.7721   -1.6522 H   0  0  0  0  0
    8.0464    8.1723    0.1277 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 11  2  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  2  0  0  0
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 13 14  1  0  0  0
 14 15  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 21 28  1  0  0  0
 21 22  2  0  0  0
 22 25  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 52  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
M  CHG  2  25   1  32  -1
M  END

>  <Chemical Name>
CHEMBL68407

>  <PubChem CID>
10437574

>  <Formula>
C25H30INO5

>  <Molecular Weight>
551.421000

>  <IUPAC Name>
(1-methylquinolin-1-ium-6-yl) 4-hexoxy-3,5-dimethoxybenzoate;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCOC1=C(C=C(C=C1OC)C(=O)OC2=CC3=C(C=C2)[N+](=CC=C3)C)OC.[I-]

>  <Isomeric SMILES>
CCCCCCOC1=C(C=C(C=C1OC)C(=O)OC2=CC3=C(C=C2)[N+](=CC=C3)C)OC.[I-]

>  <InChI Std. ID>
InChI=1S/C25H30NO5.HI/c1-5-6-7-8-14-30-24-22(28-3)16-19(17-23(24)29-4)25(27)31-20-11-12-21-18(15-20)10-9-13-26(21)2;/h9-13,15-17H,5-8,14H2,1-4H3;1H/q+1;/p-1

>  <InChI Key>
ATJKSQLROOSVPY-UHFFFAOYSA-M

