
 CHEMBL347593

 82 82  0  0  0  0  0  0  0  0999 V2000
   -1.4347    8.3818   -4.3237 C   0  0  0  0  0
   -0.2709    7.5042   -3.8757 C   0  0  0  0  0
    0.8838    8.3534   -3.3357 C   0  0  0  0  0
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    4.3830    7.4231   -1.9429 C   0  0  0  0  0
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    6.7224    7.3937   -1.0063 C   0  0  0  0  0
    7.8691    8.2617   -0.4908 C   0  0  0  0  0
    9.0600    7.4060   -0.0598 C   0  0  0  0  0
   10.1837    8.3040    0.4546 C   0  0  0  0  0
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   13.6737    7.6064    1.9492 C   0  0  0  0  0
   14.7101    8.4329    2.3307 O   0  0  0  0  0
   14.6459    9.3197    3.3522 C   0  0  0  0  0
   14.1509   10.6141    3.1239 C   0  0  0  0  0
   14.1037   11.5447    4.1636 C   0  0  0  0  0
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   17.0385    7.5447    5.3043 N   0  0  0  0  0
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   16.4275    6.9065    7.6870 C   0  0  0  0  0
   -2.2093    1.1417   -0.8508 I   0  0  0  0  0
   -2.2553    7.7413   -4.7095 H   0  0  0  0  0
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    1.2312    9.0501   -4.1306 H   0  0  0  0  0
    2.4067    6.8714   -3.7693 H   0  0  0  0  0
    1.7096    6.7674   -2.1028 H   0  0  0  0  0
    2.8614    8.9026   -1.4864 H   0  0  0  0  0
    3.5489    9.0146   -3.1559 H   0  0  0  0  0
    4.7304    6.8335   -2.8201 H   0  0  0  0  0
    4.0505    6.7208   -1.1468 H   0  0  0  0  0
    5.1955    8.8615   -0.5390 H   0  0  0  0  0
    5.8686    8.9780   -2.2143 H   0  0  0  0  0
    7.0717    6.8042   -1.8829 H   0  0  0  0  0
    6.4004    6.6915   -0.2056 H   0  0  0  0  0
    7.5139    8.8559    0.3806 H   0  0  0  0  0
    8.1907    8.9613   -1.2942 H   0  0  0  0  0
    9.4271    6.8093   -0.9243 H   0  0  0  0  0
    8.7416    6.7108    0.7483 H   0  0  0  0  0
    9.8048    8.9117    1.3064 H   0  0  0  0  0
   10.5074    8.9904   -0.3593 H   0  0  0  0  0
   11.7685    6.8659    0.0856 H   0  0  0  0  0
   11.0558    6.7999    1.7486 H   0  0  0  0  0
   12.0746    9.0302    2.2642 H   0  0  0  0  0
   12.8120    9.0704    0.6091 H   0  0  0  0  0
   13.3710    6.9573    2.7993 H   0  0  0  0  0
   14.0477    6.9567    1.1293 H   0  0  0  0  0
   13.8022   10.8984    2.1399 H   0  0  0  0  0
   13.7131   12.5384    3.9837 H   0  0  0  0  0
   14.5233   11.9187    6.2389 H   0  0  0  0  0
   15.4136    9.6658    6.6608 H   0  0  0  0  0
   15.4728    6.8760    4.0765 H   0  0  0  0  0
   14.9458    7.1795    5.7171 H   0  0  0  0  0
   17.5313    7.5421    3.2633 H   0  0  0  0  0
   18.7339    6.8417    4.2248 H   0  0  0  0  0
   20.1138    8.3940    5.8753 H   0  0  0  0  0
   21.4910   10.3881    5.8877 H   0  0  0  0  0
   21.0978   12.1758    4.2311 H   0  0  0  0  0
   19.3139   11.9374    2.5731 H   0  0  0  0  0
   17.0287    9.1245    2.1563 H   0  0  0  0  0
   18.1604   10.0869    1.2184 H   0  0  0  0  0
   16.9766   10.8858    2.3200 H   0  0  0  0  0
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   15.8040    7.7978    7.8922 H   0  0  0  0  0
   16.9552    6.6407    8.6275 H   0  0  0  0  0
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M  CHG  2  30   1  35  -1
M  END

>  <Chemical Name>
CHEMBL347593

>  <PubChem CID>
9985927

>  <Formula>
C30H47IN2O2

>  <Molecular Weight>
594.622000

>  <IUPAC Name>
N-[(1-methylpyridin-1-ium-2-yl)methyl]-N-[(2-tetradecoxyphenyl)methyl]acetamide;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCCCCCCCCCOC1=CC=CC=C1CN(CC2=CC=CC=[N+]2C)C(=O)C.[I-]

>  <Isomeric SMILES>
CCCCCCCCCCCCCCOC1=CC=CC=C1CN(CC2=CC=CC=[N+]2C)C(=O)C.[I-]

>  <InChI Std. ID>
InChI=1S/C30H47N2O2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-19-24-34-30-22-16-15-20-28(30)25-32(27(2)33)26-29-21-17-18-23-31(29)3;/h15-18,20-23H,4-14,19,24-26H2,1-3H3;1H/q+1;/p-1

>  <InChI Key>
FSVOTEQDIHWZOI-UHFFFAOYSA-M

