
 CHEMBL349582

 85 85  0  0  0  0  0  0  0  0999 V2000
    1.4221    0.7148    1.0158 C   0  0  0  0  0
    2.9086    0.8076    0.6833 C   0  0  0  0  0
    3.3238    2.2583    0.4142 C   0  0  0  0  0
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    8.6003    5.6052   -0.9092 C   0  0  0  0  0
    8.9540    7.0981   -0.9458 C   0  0  0  0  0
   10.4527    7.3306   -1.1750 C   0  0  0  0  0
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   14.4186   12.1569   -0.8907 O   0  0  0  0  0
   14.7281   12.7036    0.3211 C   0  0  0  0  0
   15.2735   13.9960    0.3514 C   0  0  0  0  0
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   14.7404   10.5625    3.8772 O   0  0  0  0  0
   14.5584   12.2779    5.3190 N   0  0  0  0  0
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   13.3547   14.4609    4.6677 C   0  0  0  0  0
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    1.2383   -1.8750   -2.5650 I   0  0  0  0  0
    1.1490   -0.3436    1.2123 H   0  0  0  0  0
    0.8122    1.0871    0.1651 H   0  0  0  0  0
    1.1896    1.3153    1.9212 H   0  0  0  0  0
    3.1168    0.1848   -0.2135 H   0  0  0  0  0
    3.4930    0.4067    1.5406 H   0  0  0  0  0
    3.1095    2.8689    1.3194 H   0  0  0  0  0
    2.7301    2.6606   -0.4364 H   0  0  0  0  0
    5.0334    1.7632   -0.8360 H   0  0  0  0  0
    5.4109    1.9429    0.9242 H   0  0  0  0  0
    5.0025    4.3955    0.7770 H   0  0  0  0  0
    4.6297    4.2444   -0.9856 H   0  0  0  0  0
    6.9484    3.4008   -1.4126 H   0  0  0  0  0
    7.3125    3.5016    0.3566 H   0  0  0  0  0
    6.8593    5.9462    0.3331 H   0  0  0  0  0
    6.5121    5.8868   -1.4401 H   0  0  0  0  0
    8.8581    5.1262   -1.8794 H   0  0  0  0  0
    9.1879    5.1170   -0.1009 H   0  0  0  0  0
    8.6730    7.5451    0.0339 H   0  0  0  0  0
    8.3734    7.6044   -1.7478 H   0  0  0  0  0
   10.7497    6.9324   -2.1702 H   0  0  0  0  0
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   10.4592    9.1951   -0.0815 H   0  0  0  0  0
   10.2200    9.3882   -1.8632 H   0  0  0  0  0
   12.6135    8.7699   -2.2501 H   0  0  0  0  0
   12.8318    8.4950   -0.4764 H   0  0  0  0  0
   12.2625   10.8735   -0.0061 H   0  0  0  0  0
   12.0700   11.1989   -1.7702 H   0  0  0  0  0
   14.4391   10.5789   -2.1672 H   0  0  0  0  0
   14.6883   10.1615   -0.4575 H   0  0  0  0  0
   16.0962   15.5465    1.6331 H   0  0  0  0  0
   15.8000   14.3078    3.7018 H   0  0  0  0  0
   14.1048   11.0134    1.5203 H   0  0  0  0  0
   14.4418   10.3318    6.2618 H   0  0  0  0  0
   14.1597   11.5821    7.3066 H   0  0  0  0  0
   15.8556   13.1130    8.2324 H   0  0  0  0  0
   18.1366   13.2906    9.0980 H   0  0  0  0  0
   19.8754   11.7061    8.3353 H   0  0  0  0  0
   19.3063    9.9432    6.7254 H   0  0  0  0  0
   17.3229    8.4461    6.1104 H   0  0  0  0  0
   17.6506    9.5390    4.7101 H   0  0  0  0  0
   15.9901    9.2622    5.3183 H   0  0  0  0  0
   13.9070   15.4169    4.5412 H   0  0  0  0  0
   12.3678   14.7078    5.1133 H   0  0  0  0  0
   13.0973   14.0146    3.6943 H   0  0  0  0  0
   15.9715   16.2031   -2.0353 H   0  0  0  0  0
   16.9957   15.9727   -0.5714 H   0  0  0  0  0
   15.3144   16.6605   -0.4212 H   0  0  0  0  0
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M  CHG  2  31   1  38  -1
M  END

>  <Chemical Name>
CHEMBL349582

>  <PubChem CID>
9986578

>  <Formula>
C31H47IN2O4

>  <Molecular Weight>
638.631000

>  <IUPAC Name>
N-acetyl-4-methoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]-3-tetradecoxybenzamide;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCCCCCCCCCOC1=C(C=CC(=C1)C(=O)N(CC2=CC=CC=[N+]2C)C(=O)C)OC.[I-]

>  <Isomeric SMILES>
CCCCCCCCCCCCCCOC1=C(C=CC(=C1)C(=O)N(CC2=CC=CC=[N+]2C)C(=O)C)OC.[I-]

>  <InChI Std. ID>
InChI=1S/C31H47N2O4.HI/c1-5-6-7-8-9-10-11-12-13-14-15-18-23-37-30-24-27(20-21-29(30)36-4)31(35)33(26(2)34)25-28-19-16-17-22-32(28)3;/h16-17,19-22,24H,5-15,18,23,25H2,1-4H3;1H/q+1;/p-1

>  <InChI Key>
HDOMXXAPBXQNHG-UHFFFAOYSA-M

