
 CHEMBL126016

 98 98  0  0  0  0  0  0  0  0999 V2000
   -0.0004    2.7541   -1.1929 C   0  0  0  0  0
    1.4833    2.5047   -0.9401 C   0  0  0  0  0
    2.2858    3.8099   -1.0060 C   0  0  0  0  0
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    6.0625    4.5842   -0.4863 C   0  0  0  0  0
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    8.3517    5.6021   -0.1688 C   0  0  0  0  0
    9.1731    6.8971   -0.1367 C   0  0  0  0  0
   10.6526    6.6005    0.1403 C   0  0  0  0  0
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   18.3617   10.7304    0.8393 O   0  0  0  0  0
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   21.9014   13.1562    1.7440 C   0  0  0  0  0
   22.6230   12.4294    0.6144 C   0  0  0  0  0
   21.6394   11.9197   -0.2706 O   0  0  0  0  0
   21.4939   14.6029    1.3512 C   0  0  0  0  0
   20.8339   15.1929    2.4152 O   0  0  0  0  0
   19.6540   15.8594    2.3727 C   0  0  0  0  0
   19.2071   16.1947    1.2858 O   0  0  0  0  0
   18.9372   16.1238    3.5303 N   0  0  0  0  0
   17.5990   16.7580    3.4219 C   0  0  0  0  0
   16.4688   15.7978    3.8177 C   0  0  0  0  0
   15.9404   15.8944    5.1214 C   0  0  0  0  0
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   15.9683   14.8295    2.9583 N   0  0  0  0  0
   16.3630   14.7269    1.5408 C   0  0  0  0  0
   17.2081   13.4939    1.2961 C   0  0  0  0  0
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   18.6874   16.0571    5.7716 O   0  0  0  0  0
   20.7977   15.3296    5.1795 C   0  0  0  0  0
   -0.2144   -0.9777    1.4833 I   0  0  0  0  0
   -0.5543    1.7935   -1.1333 H   0  0  0  0  0
   -0.1518    3.1908   -2.2030 H   0  0  0  0  0
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    1.8634    1.7918   -1.7041 H   0  0  0  0  0
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    1.8959    4.5155   -0.2390 H   0  0  0  0  0
    2.1637    4.2708   -2.0111 H   0  0  0  0  0
    4.1681    2.8536   -1.5164 H   0  0  0  0  0
    3.8880    3.0761    0.2565 H   0  0  0  0  0
    4.1798    5.5456    0.0022 H   0  0  0  0  0
    4.4765    5.3356   -1.7696 H   0  0  0  0  0
    6.4690    3.9038   -1.2676 H   0  0  0  0  0
    6.1573    4.0870    0.5045 H   0  0  0  0  0
    6.4648    6.5618    0.3131 H   0  0  0  0  0
    6.7878    6.3874   -1.4581 H   0  0  0  0  0
    8.7590    4.9286   -0.9550 H   0  0  0  0  0
    8.4359    5.0925    0.8167 H   0  0  0  0  0
    8.7747    7.5687    0.6558 H   0  0  0  0  0
    9.0821    7.4102   -1.1196 H   0  0  0  0  0
   11.0382    5.9236   -0.6543 H   0  0  0  0  0
   10.7512    6.0886    1.1234 H   0  0  0  0  0
   11.1209    8.5592    0.9580 H   0  0  0  0  0
   11.3708    8.4053   -0.8265 H   0  0  0  0  0
   13.3280    6.9050   -0.4405 H   0  0  0  0  0
   13.1014    7.0531    1.3475 H   0  0  0  0  0
   13.4800    9.5162    1.2020 H   0  0  0  0  0
   13.6764    9.3928   -0.5911 H   0  0  0  0  0
   15.6467    7.8958   -0.2995 H   0  0  0  0  0
   15.4601    7.9766    1.4977 H   0  0  0  0  0
   15.8204   10.4301    1.4515 H   0  0  0  0  0
   15.9964   10.3995   -0.3476 H   0  0  0  0  0
   17.9501    8.9040   -0.1573 H   0  0  0  0  0
   17.8228    8.9148    1.6524 H   0  0  0  0  0
   19.5003   10.4977   -0.8741 H   0  0  0  0  0
   20.2169    9.7840    0.6448 H   0  0  0  0  0
   19.8087   12.7737    0.0227 H   0  0  0  0  0
   21.1474   11.2660    2.3533 H   0  0  0  0  0
   19.9210   12.5456    2.5595 H   0  0  0  0  0
   22.5266   13.2360    2.6618 H   0  0  0  0  0
   23.3587   13.0840    0.1019 H   0  0  0  0  0
   23.1677   11.5527    1.0328 H   0  0  0  0  0
   20.9009   14.6480    0.4142 H   0  0  0  0  0
   22.4270   15.1771    1.1720 H   0  0  0  0  0
   17.3859   17.2182    2.4384 H   0  0  0  0  0
   17.5980   17.6488    4.0895 H   0  0  0  0  0
   16.2925   16.6510    5.8088 H   0  0  0  0  0
   14.5822   15.0587    6.5616 H   0  0  0  0  0
   13.7670   13.2998    5.0251 H   0  0  0  0  0
   14.6253   13.1827    2.7314 H   0  0  0  0  0
   16.9243   15.5974    1.1838 H   0  0  0  0  0
   15.4507   14.6983    0.9062 H   0  0  0  0  0
   18.1295   13.5807    1.8916 H   0  0  0  0  0
   17.4719   13.4284    0.2185 H   0  0  0  0  0
   16.6648   12.5805    1.5959 H   0  0  0  0  0
   21.5897   15.2272    4.4293 H   0  0  0  0  0
   20.6987   14.3498    5.6899 H   0  0  0  0  0
   21.2336   16.0478    5.9053 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
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 40 98  1  0  0  0
M  CHG  2  35   1  41  -1
M  END

>  <Chemical Name>
CHEMBL126016

>  <PubChem CID>
14785955

>  <Formula>
C33H57IN2O5

>  <Molecular Weight>
688.732000

>  <IUPAC Name>
[5-(hexadecoxymethyl)oxolan-3-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCOCC1CC(CO1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C.[I-]

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCOCC1CC(CO1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C.[I-]

>  <InChI Std. ID>
InChI=1S/C33H57N2O5.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-23-38-28-32-24-30(26-39-32)27-40-33(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;1H/q+1;/p-1

>  <InChI Key>
HRDRTEUUPPWSPT-UHFFFAOYSA-M

