
 CHEMBL126981

 97 98  0  0  0  0  0  0  0  0999 V2000
    0.7242    0.3457   -0.2894 C   0  0  0  0  0
    2.2397    0.3784   -0.1781 C   0  0  0  0  0
    2.7823    1.8056   -0.2667 C   0  0  0  0  0
    4.3081    1.8183   -0.1709 C   0  0  0  0  0
    4.8737    3.2398   -0.2279 C   0  0  0  0  0
    6.4006    3.2129   -0.1509 C   0  0  0  0  0
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    8.5385    4.5256   -0.1218 C   0  0  0  0  0
    9.2150    5.8982   -0.1321 C   0  0  0  0  0
   10.7356    5.7316   -0.0796 C   0  0  0  0  0
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   12.9915    6.8334   -0.0315 C   0  0  0  0  0
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   15.2886    7.8812    0.0032 C   0  0  0  0  0
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   17.5756    9.0063    0.0006 C   0  0  0  0  0
   18.1687   10.3024    0.1301 O   0  0  0  0  0
   19.5611   10.3019   -0.1982 C   0  0  0  0  0
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   21.8794   13.2184   -0.1876 O   0  0  0  0  0
   21.4551   11.9403   -0.6924 C   0  0  0  0  0
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   19.4351   15.2821    1.6523 O   0  0  0  0  0
   18.1669   15.6803    1.3880 C   0  0  0  0  0
   17.6637   15.6585    0.2713 O   0  0  0  0  0
   17.4422   16.0396    2.5282 N   0  0  0  0  0
   15.9827   16.0919    2.3819 C   0  0  0  0  0
   15.2718   14.8319    2.8794 C   0  0  0  0  0
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   14.9346   13.7677    2.0809 N   0  0  0  0  0
   15.1522   13.7407    0.6070 C   0  0  0  0  0
   16.3558   12.8840    0.2936 C   0  0  0  0  0
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   17.2106   16.7598    4.6967 O   0  0  0  0  0
   19.4400   16.7112    3.9013 C   0  0  0  0  0
    0.3611   -0.6838   -0.2091 H   0  0  0  0  0
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    2.6715   -0.2353   -0.9774 H   0  0  0  0  0
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    4.7290    1.2236   -0.9912 H   0  0  0  0  0
    4.6197    1.3395    0.7656 H   0  0  0  0  0
    4.4710    3.8311    0.6031 H   0  0  0  0  0
    4.5589    3.7275   -1.1581 H   0  0  0  0  0
    6.7950    2.6228   -0.9875 H   0  0  0  0  0
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    6.7097    5.1313   -1.1049 H   0  0  0  0  0
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    8.8311    3.9862    0.7878 H   0  0  0  0  0
    8.8740    6.4871    0.7275 H   0  0  0  0  0
    8.9320    6.4468   -1.0383 H   0  0  0  0  0
   11.0649    5.1482   -0.9484 H   0  0  0  0  0
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   11.1746    7.6461    0.8236 H   0  0  0  0  0
   11.2096    7.6578   -0.9425 H   0  0  0  0  0
   13.2871    6.2746   -0.9279 H   0  0  0  0  0
   13.2502    6.2123    0.8349 H   0  0  0  0  0
   13.5131    8.6822    0.9523 H   0  0  0  0  0
   13.4987    8.7833   -0.8094 H   0  0  0  0  0
   15.5539    7.3846   -0.9376 H   0  0  0  0  0
   15.5681    7.2049    0.8197 H   0  0  0  0  0
   15.8425    9.6485    1.1051 H   0  0  0  0  0
   15.7251    9.8990   -0.6258 H   0  0  0  0  0
   17.8159    8.5796   -0.9796 H   0  0  0  0  0
   17.9639    8.3514    0.7878 H   0  0  0  0  0
   19.6982    9.8770   -1.1993 H   0  0  0  0  0
   20.1077    9.6889    0.5269 H   0  0  0  0  0
   19.3539   12.3546   -0.7892 H   0  0  0  0  0
   20.6626   11.6946    1.8750 H   0  0  0  0  0
   19.1823   12.6242    1.6452 H   0  0  0  0  0
   21.6582   13.7956    1.7932 H   0  0  0  0  0
   21.5149   11.9445   -1.7845 H   0  0  0  0  0
   22.1429   11.1803   -0.3055 H   0  0  0  0  0
   19.6732   14.6944   -0.3725 H   0  0  0  0  0
   20.9602   15.6661    0.3257 H   0  0  0  0  0
   15.7043   16.3102    1.3488 H   0  0  0  0  0
   15.5929   16.9523    2.9432 H   0  0  0  0  0
   15.1632   15.5902    4.9210 H   0  0  0  0  0
   14.0984   13.5933    5.8575 H   0  0  0  0  0
   13.5670   11.6768    4.3664 H   0  0  0  0  0
   14.1034   11.8447    1.9437 H   0  0  0  0  0
   15.2405   14.7491    0.2104 H   0  0  0  0  0
   14.2491   13.3085    0.1589 H   0  0  0  0  0
   17.2542   13.2660    0.7736 H   0  0  0  0  0
   16.5284   12.8273   -0.7845 H   0  0  0  0  0
   16.2120   11.8739    0.6745 H   0  0  0  0  0
   19.8449   17.2794    3.0603 H   0  0  0  0  0
   19.9459   15.7499    4.0176 H   0  0  0  0  0
   19.6222   17.2995    4.8070 H   0  0  0  0  0
  1  2  1  0  0  0
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M  CHG  1  35   1
M  END

>  <Chemical Name>
CHEMBL126981

>  <PubChem CID>
14785973

>  <Formula>
C33H57N2O5+

>  <Molecular Weight>
561.828000

>  <IUPAC Name>
[4-(hexadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate

>  <XlogP>
8.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCOCC1CC(OC1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCOCC1CC(OC1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C

>  <InChI Std. ID>
InChI=1S/C33H57N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-23-38-26-30-24-32(39-27-30)28-40-33(37)35(29(3)36)25-31-21-18-19-22-34(31)5-2/h18-19,21-22,30,32H,4-17,20,23-28H2,1-3H3/q+1

>  <InChI Key>
ADBZQEHOWMTDKJ-UHFFFAOYSA-N

