
 CHEMBL340164

 94 95  0  0  0  0  0  0  0  0999 V2000
    0.3256    0.7379   -0.2996 C   0  0  0  0  0
    1.8343    0.6834   -0.1212 C   0  0  0  0  0
    2.4633    2.0710   -0.2443 C   0  0  0  0  0
    3.9819    2.0089   -0.0739 C   0  0  0  0  0
    4.6116    3.3986   -0.1800 C   0  0  0  0  0
    6.1315    3.3318   -0.0237 C   0  0  0  0  0
    6.7617    4.7222   -0.1125 C   0  0  0  0  0
    8.2828    4.6515    0.0285 C   0  0  0  0  0
    8.9125    6.0430   -0.0443 C   0  0  0  0  0
   10.4350    5.9706    0.0795 C   0  0  0  0  0
   11.0622    7.3637    0.0208 C   0  0  0  0  0
   12.5864    7.2928    0.1230 C   0  0  0  0  0
   13.2082    8.6885    0.0728 C   0  0  0  0  0
   14.7343    8.6239    0.1453 C   0  0  0  0  0
   15.3444   10.0219    0.0945 C   0  0  0  0  0
   16.8671    9.9806    0.1267 C   0  0  0  0  0
   17.3396   11.3252    0.0668 O   0  0  0  0  0
   18.7651   11.3866    0.0348 C   0  0  0  0  0
   19.2025   12.8475   -0.0328 C   0  0  0  0  0
   18.7925   13.6638    1.1860 C   0  0  0  0  0
   19.8550   14.7475    1.2243 C   0  0  0  0  0
   21.0822   13.9755    0.7720 C   0  0  0  0  0
   20.6344   12.9548   -0.1337 O   0  0  0  0  0
   19.5423   15.9094    0.2774 C   0  0  0  0  0
   18.3828   16.5927    0.7593 O   0  0  0  0  0
   17.9536   17.6076   -0.1432 C   0  0  0  0  0
   16.7514   18.3134    0.4754 C   0  0  0  0  0
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   15.0288   20.1410    0.2012 C   0  0  0  0  0
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   13.3359   21.9980   -0.0855 C   0  0  0  0  0
   12.8401   23.0466   -0.9794 N   0  0  0  0  0
   13.3291   24.2722   -0.9696 C   0  0  0  0  0
   12.5468   25.2486   -2.1401 S   0  0  0  0  0
   11.5404   23.9438   -2.6316 C   0  0  0  0  0
   11.8301   22.8171   -1.8960 C   0  0  0  0  0
   -0.1038   -0.2642   -0.2026 H   0  0  0  0  0
    0.0615    1.1264   -1.2883 H   0  0  0  0  0
   -0.1362    1.3801    0.4571 H   0  0  0  0  0
    2.2616    0.0121   -0.8751 H   0  0  0  0  0
    2.0651    0.2564    0.8617 H   0  0  0  0  0
    2.0347    2.7372    0.5142 H   0  0  0  0  0
    2.2212    2.4993   -1.2246 H   0  0  0  0  0
    4.4104    1.3514   -0.8402 H   0  0  0  0  0
    4.2250    1.5699    0.9014 H   0  0  0  0  0
    4.1904    4.0525    0.5933 H   0  0  0  0  0
    4.3616    3.8431   -1.1510 H   0  0  0  0  0
    6.5525    2.6865   -0.8043 H   0  0  0  0  0
    6.3823    2.8766    0.9422 H   0  0  0  0  0
    6.3483    5.3637    0.6753 H   0  0  0  0  0
    6.5031    5.1830   -1.0737 H   0  0  0  0  0
    8.6959    4.0186   -0.7664 H   0  0  0  0  0
    8.5425    4.1809    0.9845 H   0  0  0  0  0
    8.5074    6.6717    0.7580 H   0  0  0  0  0
    8.6440    6.5192   -0.9952 H   0  0  0  0  0
   10.8399    5.3502   -0.7292 H   0  0  0  0  0
   10.7053    5.4859    1.0256 H   0  0  0  0  0
   10.6668    7.9791    0.8380 H   0  0  0  0  0
   10.7803    7.8544   -0.9188 H   0  0  0  0  0
   12.9815    6.6838   -0.6993 H   0  0  0  0  0
   12.8711    6.7970    1.0590 H   0  0  0  0  0
   12.8254    9.2910    0.9057 H   0  0  0  0  0
   12.9068    9.1913   -0.8544 H   0  0  0  0  0
   15.1165    8.0245   -0.6898 H   0  0  0  0  0
   15.0399    8.1221    1.0713 H   0  0  0  0  0
   14.9796   10.6256    0.9351 H   0  0  0  0  0
   15.0176   10.5453   -0.8131 H   0  0  0  0  0
   17.2498    9.4165   -0.7315 H   0  0  0  0  0
   17.2183    9.5104    1.0522 H   0  0  0  0  0
   19.1431   10.8489   -0.8431 H   0  0  0  0  0
   19.1855   10.9022    0.9246 H   0  0  0  0  0
   18.7761   13.3033   -0.9350 H   0  0  0  0  0
   18.8689   13.0552    2.0960 H   0  0  0  0  0
   17.7659   14.0354    1.1194 H   0  0  0  0  0
   19.9749   15.1442    2.2387 H   0  0  0  0  0
   21.8363   14.5959    0.2787 H   0  0  0  0  0
   21.5569   13.4700    1.6202 H   0  0  0  0  0
   19.3680   15.5599   -0.7467 H   0  0  0  0  0
   20.3826   16.6135    0.2619 H   0  0  0  0  0
   17.6738   17.1514   -1.0997 H   0  0  0  0  0
   18.7681   18.3216   -0.3104 H   0  0  0  0  0
   17.0409   18.7363    1.4457 H   0  0  0  0  0
   15.9675   17.5764    0.6916 H   0  0  0  0  0
   15.8933   18.9660   -1.3922 H   0  0  0  0  0
   17.0067   20.1266   -0.6648 H   0  0  0  0  0
   15.3448   20.5853    1.1529 H   0  0  0  0  0
   14.2278   19.4267    0.4272 H   0  0  0  0  0
   14.1645   20.7916   -1.6702 H   0  0  0  0  0
   15.3013   21.9365   -0.9710 H   0  0  0  0  0
   13.6499   22.4583    0.8595 H   0  0  0  0  0
   12.5091   21.3167    0.1496 H   0  0  0  0  0
   14.1213   24.6263   -0.3205 H   0  0  0  0  0
   10.8068   24.0708   -3.4180 H   0  0  0  0  0
   11.3483   21.8521   -1.9998 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
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  3 43  1  0  0  0
  4  5  1  0  0  0
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  5  6  1  0  0  0
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  6  7  1  0  0  0
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  7  8  1  0  0  0
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 36 94  1  0  0  0
M  CHG  1  32   1
M  END

>  <Chemical Name>
CHEMBL340164

>  <PubChem CID>
14785870

>  <Formula>
C31H58NO3S+

>  <Molecular Weight>
524.869000

>  <IUPAC Name>
3-[6-[[5-(hexadecoxymethyl)oxolan-3-yl]methoxy]hexyl]-1,3-thiazol-3-ium

>  <XlogP>
10.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCOCC1CC(CO1)COCCCCCC[N+]2=CSC=C2

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCOCC1CC(CO1)COCCCCCC[N+]2=CSC=C2

>  <InChI Std. ID>
InChI=1S/C31H58NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-23-34-28-31-25-30(27-35-31)26-33-22-19-16-14-17-20-32-21-24-36-29-32/h21,24,29-31H,2-20,22-23,25-28H2,1H3/q+1

>  <InChI Key>
BTGUHHYBFTWBLP-UHFFFAOYSA-N

