
 CHEMBL422160

 85 85  0  0  0  0  0  0  0  0999 V2000
    1.4561   -1.1398   -0.7010 C   0  0  0  0  0
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    3.4164    0.4407   -0.5662 C   0  0  0  0  0
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    6.8955    2.1735   -0.6038 C   0  0  0  0  0
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    8.8344    3.7954   -0.4587 C   0  0  0  0  0
    9.2223    5.2414   -0.1402 C   0  0  0  0  0
   10.7276    5.4716   -0.2956 C   0  0  0  0  0
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   14.3538    8.9677    0.1027 C   0  0  0  0  0
   14.5645   10.2881    0.4420 O   0  0  0  0  0
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    3.2349   -1.2519   -1.9188 H   0  0  0  0  0
    3.4759   -1.6989   -0.1839 H   0  0  0  0  0
    3.1400    0.6971    0.4806 H   0  0  0  0  0
    2.8989    1.1444   -1.2553 H   0  0  0  0  0
    5.2095    0.3315   -1.7860 H   0  0  0  0  0
    5.4510   -0.1164   -0.0497 H   0  0  0  0  0
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    4.8597    2.7201   -1.1201 H   0  0  0  0  0
    7.1763    1.9241   -1.6509 H   0  0  0  0  0
    7.4202    1.4752    0.0850 H   0  0  0  0  0
    7.0379    3.8564    0.7545 H   0  0  0  0  0
    6.7924    4.3052   -0.9803 H   0  0  0  0  0
    9.1254    3.5558   -1.5053 H   0  0  0  0  0
    9.3717    3.1071    0.2305 H   0  0  0  0  0
    8.9245    5.4762    0.9059 H   0  0  0  0  0
    8.6772    5.9247   -0.8288 H   0  0  0  0  0
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   11.2801    4.7965    0.3947 H   0  0  0  0  0
   10.7556    7.1481    1.0776 H   0  0  0  0  0
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   12.8844    6.9909   -1.1547 H   0  0  0  0  0
   13.1314    6.5346    0.5793 H   0  0  0  0  0
   12.5490    8.8683    1.2803 H   0  0  0  0  0
   12.3007    9.3303   -0.4501 H   0  0  0  0  0
   14.6731    8.7904   -0.9484 H   0  0  0  0  0
   14.9328    8.3094    0.7877 H   0  0  0  0  0
   14.9109   12.7665    1.1340 H   0  0  0  0  0
   17.0444   13.9947    1.1194 H   0  0  0  0  0
   19.0604   10.4670   -0.3245 H   0  0  0  0  0
   16.9449    9.2390   -0.2951 H   0  0  0  0  0
   20.3066   12.4613   -0.0654 H   0  0  0  0  0
   19.7741   13.3641    1.3993 H   0  0  0  0  0
   17.9276   15.2388   -1.9527 H   0  0  0  0  0
   18.4202   16.7569   -2.7138 H   0  0  0  0  0
   17.2521   17.5122    0.6412 H   0  0  0  0  0
   15.0493   18.4090    1.1926 H   0  0  0  0  0
   13.2065   18.2786   -0.4515 H   0  0  0  0  0
   13.5866   17.2352   -2.6402 H   0  0  0  0  0
   16.5892   16.7156   -4.1663 H   0  0  0  0  0
   14.8794   16.1850   -4.1821 H   0  0  0  0  0
   16.1168   15.1052   -3.4712 H   0  0  0  0  0
   18.2766   18.8659   -1.9742 H   0  0  0  0  0
   19.8795   19.5862   -1.6893 H   0  0  0  0  0
   18.5773   19.7562   -0.4542 H   0  0  0  0  0
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M  CHG  2  33   1  38  -1
M  END

>  <Chemical Name>
CHEMBL422160

>  <PubChem CID>
10349150

>  <Formula>
C31H47IN2O4

>  <Molecular Weight>
638.631000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C31H47N2O4.HI/c1-4-5-6-7-8-9-10-11-12-13-14-17-24-36-30-21-19-28(20-22-30)26-37-31(35)33(27(2)34)25-29-18-15-16-23-32(29)3;/h15-16,18-23H,4-14,17,24-26H2,1-3H3;1H/q+1;/p-1

>  <InChI Key>
DEAMSYXHRYOCMF-UHFFFAOYSA-M

