
 CHEMBL351410

 94 95  0  0  0  0  0  0  0  0999 V2000
    0.4371    0.4297   -0.8489 C   0  0  0  0  0
    1.9575    0.4104   -0.8330 C   0  0  0  0  0
    2.5355    1.8234   -0.7585 C   0  0  0  0  0
    4.0659    1.8025   -0.7540 C   0  0  0  0  0
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    6.1697    3.2116   -0.6583 C   0  0  0  0  0
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    8.2505    4.6644   -0.5302 C   0  0  0  0  0
    8.7564    6.1005   -0.3761 C   0  0  0  0  0
   10.2841    6.1843   -0.3476 C   0  0  0  0  0
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   12.2601    7.7626   -0.1105 C   0  0  0  0  0
   12.6902    9.2179    0.1152 C   0  0  0  0  0
   14.2117    9.3427    0.1094 C   0  0  0  0  0
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   16.2143   10.8285    0.1897 C   0  0  0  0  0
   16.7373   12.1307    0.4203 O   0  0  0  0  0
   18.1479   12.1545    0.2240 C   0  0  0  0  0
   18.5017   12.3733   -1.2416 C   0  0  0  0  0
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   19.6817   13.9032    0.0669 C   0  0  0  0  0
   18.7709   13.2244    0.9432 O   0  0  0  0  0
   20.9993   12.0014   -0.9612 C   0  0  0  0  0
   21.1864   11.2339   -2.1734 O   0  0  0  0  0
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   20.5933    9.2949   -1.1479 O   0  0  0  0  0
   21.3607    9.2212   -3.3202 N   0  0  0  0  0
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    2.3200   -0.0938   -1.7363 H   0  0  0  0  0
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    2.1793    2.4118   -1.6130 H   0  0  0  0  0
    4.4293    1.3208   -1.6698 H   0  0  0  0  0
    4.4230    1.2025    0.0918 H   0  0  0  0  0
    4.2758    3.6940    0.2635 H   0  0  0  0  0
    4.2734    3.8199   -1.4963 H   0  0  0  0  0
    6.5353    2.7527   -1.5848 H   0  0  0  0  0
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    6.3439    5.0883    0.3900 H   0  0  0  0  0
    6.3458    5.2429   -1.3670 H   0  0  0  0  0
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    8.6303    4.0479    0.2934 H   0  0  0  0  0
    8.3535    6.5280    0.5504 H   0  0  0  0  0
    8.3749    6.7112   -1.2037 H   0  0  0  0  0
   10.6946    5.7868   -1.2836 H   0  0  0  0  0
   10.6739    5.5635    0.4681 H   0  0  0  0  0
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   10.3455    8.2507   -0.9737 H   0  0  0  0  0
   12.6859    7.3921   -1.0512 H   0  0  0  0  0
   12.6601    7.1332    0.6940 H   0  0  0  0  0
   12.2922    9.5773    1.0713 H   0  0  0  0  0
   12.2689    9.8523   -0.6738 H   0  0  0  0  0
   14.5900    8.9820   -0.8548 H   0  0  0  0  0
   14.6357    8.6889    0.8821 H   0  0  0  0  0
   14.4077   11.1292    1.3378 H   0  0  0  0  0
   14.2358   11.4650   -0.3775 H   0  0  0  0  0
   16.4674   10.5296   -0.8310 H   0  0  0  0  0
   16.6739   10.1277    0.8966 H   0  0  0  0  0
   18.5995   11.2301    0.6055 H   0  0  0  0  0
   17.7846   13.0686   -1.6974 H   0  0  0  0  0
   18.4710   11.4561   -1.8330 H   0  0  0  0  0
   20.0798   13.6121   -2.0562 H   0  0  0  0  0
   20.6131   14.1159    0.6003 H   0  0  0  0  0
   19.2192   14.8579   -0.2076 H   0  0  0  0  0
   20.8395   11.3624   -0.0868 H   0  0  0  0  0
   21.9409   12.5367   -0.7940 H   0  0  0  0  0
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   21.8848    7.2507   -3.8721 H   0  0  0  0  0
   20.6581    7.5721   -6.0306 H   0  0  0  0  0
   18.6015    7.0893   -7.2641 H   0  0  0  0  0
   16.5039    6.6253   -6.0148 H   0  0  0  0  0
   16.5544    6.6198   -3.5293 H   0  0  0  0  0
   19.4543    6.8733   -1.4580 H   0  0  0  0  0
   17.8904    6.1243   -1.6861 H   0  0  0  0  0
   18.2377    9.1665   -1.7824 H   0  0  0  0  0
   17.8191    8.2805   -0.2974 H   0  0  0  0  0
   16.7321    8.2725   -1.6954 H   0  0  0  0  0
   23.1836   11.3652   -3.5685 H   0  0  0  0  0
   21.6859   11.8174   -4.4789 H   0  0  0  0  0
   23.1485   11.3189   -5.3299 H   0  0  0  0  0
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M  CHG  1  34   1
M  END

>  <Chemical Name>
CHEMBL351410

>  <PubChem CID>
15123171

>  <Formula>
C32H55N2O5+

>  <Molecular Weight>
547.801000

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

>  <XlogP>
8.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCOC1CC(CO1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCOC1CC(CO1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C

>  <InChI Std. ID>
InChI=1S/C32H55N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-23-37-31-24-29(26-38-31)27-39-32(36)34(28(3)35)25-30-21-18-19-22-33(30)5-2/h18-19,21-22,29,31H,4-17,20,23-27H2,1-3H3/q+1

>  <InChI Key>
ACYYFDHUIMGRCN-UHFFFAOYSA-N

