
 CHEMBL12183

 98 99  0  0  0  0  0  0  0  0999 V2000
    0.3102    0.5855   -0.7150 C   0  0  0  0  0
    1.8299    0.5608   -0.7335 C   0  0  0  0  0
    2.4137    1.9711   -0.6598 C   0  0  0  0  0
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    8.1743    4.6858   -0.5847 C   0  0  0  0  0
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   10.2839    6.0748   -0.5177 C   0  0  0  0  0
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   16.9122   11.8170    0.1989 N   0  0  0  0  0
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   12.6978    7.1304   -1.4039 H   0  0  0  0  0
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   12.5816    9.2703    0.7879 H   0  0  0  0  0
   12.4724    9.5914   -0.9434 H   0  0  0  0  0
   14.7530    8.6612   -1.2862 H   0  0  0  0  0
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   14.6255   10.6773    1.0245 H   0  0  0  0  0
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   16.7463   10.2782   -1.1555 H   0  0  0  0  0
   16.9388    9.7515    0.5232 H   0  0  0  0  0
   16.7832   12.5545   -0.4814 H   0  0  0  0  0
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   17.4165   12.6772    3.9561 H   0  0  0  0  0
   19.4336   10.5203    3.1518 H   0  0  0  0  0
   19.7522   13.4301    4.3316 H   0  0  0  0  0
   20.5565   12.8264    2.9050 H   0  0  0  0  0
   21.6844   12.4169    5.4708 H   0  0  0  0  0
   21.5932    9.9073    3.6679 H   0  0  0  0  0
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   23.4936   10.5246   -0.4587 H   0  0  0  0  0
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   21.0536   12.1738    1.0259 H   0  0  0  0  0
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   19.7384   12.8547    0.1012 H   0  0  0  0  0
   25.4957   11.1909    3.6229 H   0  0  0  0  0
   24.9367   12.9074    3.7265 H   0  0  0  0  0
   26.6228   12.5188    3.3635 H   0  0  0  0  0
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M  CHG  1  37   1
M  END

>  <Chemical Name>
CHEMBL12183

>  <PubChem CID>
44268105

>  <Formula>
C33H56N3O5S+

>  <Molecular Weight>
606.887000

>  <IUPAC Name>
[(2S,4S)-4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate

>  <XlogP>
9.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCNC(=O)OCC1CC(S1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCNC(=O)OC[C@@H]1C[C@H](S1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C

>  <InChI Std. ID>
InChI=1S/C33H55N3O5S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-22-34-32(38)40-26-30-24-31(42-30)27-41-33(39)36(28(3)37)25-29-21-18-20-23-35(29)5-2/h18,20-21,23,30-31H,4-17,19,22,24-27H2,1-3H3/p+1/t30-,31-/m0/s1

>  <InChI Key>
AFNHHRFMFQNPDF-CONSDPRKSA-O

