
 CHEMBL127464

 96 97  0  0  0  0  0  0  0  0999 V2000
   11.6480    2.4661    0.2160 C   0  0  0  0  0
   12.2492    3.4323    1.2230 C   0  0  0  0  0
   13.6720    3.8446    0.8309 C   0  0  0  0  0
   14.3535    4.8156    1.8076 C   0  0  0  0  0
   14.0663    6.3106    1.5807 C   0  0  0  0  0
   12.6019    6.6736    1.7976 C   0  0  0  0  0
   12.3017    8.1671    1.7382 C   0  0  0  0  0
   10.8555    8.5029    2.1382 C   0  0  0  0  0
    9.7536    8.1462    1.1249 C   0  0  0  0  0
    9.3359    6.6716    1.0953 C   0  0  0  0  0
    8.0640    6.4482    0.2695 C   0  0  0  0  0
    7.6983    4.9604    0.1999 C   0  0  0  0  0
    6.4418    4.7350   -0.6448 C   0  0  0  0  0
    6.1029    3.2574   -0.8146 C   0  0  0  0  0
    5.8582    2.6282    0.4468 O   0  0  0  0  0
    4.7729    1.7336    0.1845 C   0  0  0  0  0
    3.9590    2.4677   -0.8593 C   0  0  0  0  0
    4.9582    3.1186   -1.6596 O   0  0  0  0  0
    3.0780    1.5579   -1.7159 C   0  0  0  0  0
    3.9026    0.5427   -2.3159 O   0  0  0  0  0
    4.3423    0.7941   -3.5791 C   0  0  0  0  0
    3.8752    1.6266   -4.3471 O   0  0  0  0  0
    5.5695   -0.0352   -3.8733 C   0  0  0  0  0
    6.7178    0.8845   -4.2986 C   0  0  0  0  0
    8.1119    0.2435   -4.3211 C   0  0  0  0  0
    8.8634    0.2296   -2.9782 C   0  0  0  0  0
    8.2940   -0.7766   -1.9844 C   0  0  0  0  0
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    8.9455   -0.2115    0.2898 C   0  0  0  0  0
    9.9564   -0.7431    1.5667 S   0  0  0  0  0
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    3.5186   -5.8592    0.2496 C   0  0  0  0  0
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    4.2370   -4.7316    2.2709 C   0  0  0  0  0
    7.0223   -3.9607   -0.5616 S   0  0  0  0  0
    7.1544   -4.7155   -1.7999 O   0  0  0  0  0
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    8.1182   -4.1453    0.3840 O   0  0  0  0  0
   12.1810    1.5107    0.2227 H   0  0  0  0  0
   11.6820    2.8757   -0.7988 H   0  0  0  0  0
   10.5984    2.2796    0.4634 H   0  0  0  0  0
   12.2512    2.9705    2.2175 H   0  0  0  0  0
   11.5816    4.2911    1.2839 H   0  0  0  0  0
   13.6836    4.2639   -0.1821 H   0  0  0  0  0
   14.2781    2.9299    0.7957 H   0  0  0  0  0
   15.4379    4.6823    1.6987 H   0  0  0  0  0
   14.1136    4.5410    2.8414 H   0  0  0  0  0
   14.3685    6.5913    0.5642 H   0  0  0  0  0
   14.6943    6.8899    2.2683 H   0  0  0  0  0
   12.2595    6.2660    2.7550 H   0  0  0  0  0
   12.0465    6.2082    0.9909 H   0  0  0  0  0
   12.5114    8.5530    0.7336 H   0  0  0  0  0
   12.9762    8.6927    2.4260 H   0  0  0  0  0
   10.8147    9.5908    2.2824 H   0  0  0  0  0
   10.6236    8.0600    3.1146 H   0  0  0  0  0
   10.0529    8.4696    0.1213 H   0  0  0  0  0
    8.8688    8.7396    1.3915 H   0  0  0  0  0
    9.1817    6.3033    2.1165 H   0  0  0  0  0
   10.1209    6.0671    0.6412 H   0  0  0  0  0
    8.2187    6.8330   -0.7461 H   0  0  0  0  0
    7.2334    7.0125    0.7091 H   0  0  0  0  0
    7.5390    4.5749    1.2137 H   0  0  0  0  0
    8.5344    4.3968   -0.2322 H   0  0  0  0  0
    6.5685    5.1864   -1.6364 H   0  0  0  0  0
    5.5945    5.2511   -0.1771 H   0  0  0  0  0
    6.9350    2.7328   -1.2988 H   0  0  0  0  0
    5.2003    0.7940   -0.1806 H   0  0  0  0  0
    4.2115    1.5350    1.1016 H   0  0  0  0  0
    3.3540    3.2541   -0.3929 H   0  0  0  0  0
    2.5396    2.1373   -2.4739 H   0  0  0  0  0
    2.3337    1.0519   -1.0929 H   0  0  0  0  0
    5.3267   -0.7670   -4.6506 H   0  0  0  0  0
    5.8204   -0.6033   -2.9766 H   0  0  0  0  0
    6.7407    1.7912   -3.6828 H   0  0  0  0  0
    6.4928    1.2258   -5.3181 H   0  0  0  0  0
    8.7241    0.8329   -5.0165 H   0  0  0  0  0
    8.0587   -0.7675   -4.7408 H   0  0  0  0  0
    8.8669    1.2336   -2.5367 H   0  0  0  0  0
    9.9128   -0.0212   -3.1741 H   0  0  0  0  0
    8.1785   -1.7444   -2.4837 H   0  0  0  0  0
    7.3174   -0.4201   -1.6477 H   0  0  0  0  0
    8.2481    0.6128    0.3731 H   0  0  0  0  0
   11.2293   -2.7786    1.0268 H   0  0  0  0  0
   10.1311   -2.7545   -1.4170 H   0  0  0  0  0
    1.1604   -5.5538    1.7677 H   0  0  0  0  0
    2.0070   -5.6243    3.3196 H   0  0  0  0  0
    1.9799   -7.0562    2.2788 H   0  0  0  0  0
    2.7955   -6.4667   -0.2896 H   0  0  0  0  0
    4.8375   -5.6807   -1.4538 H   0  0  0  0  0
    6.1190   -3.6794    2.1344 H   0  0  0  0  0
    4.0831   -4.4553    3.3110 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 46  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
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M  CHG  2  28   1  43  -1
M  END

>  <Chemical Name>
CHEMBL127464

>  <PubChem CID>
14785917

>  <Formula>
C33H53NO7S2

>  <Molecular Weight>
639.907000

>  <IUPAC Name>
4-methylbenzenesulfonate;(2-tridecyl-1,3-dioxolan-4-yl)methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCCCCCCCCCCC1OCC(O1)COC(=O)CCCCC[N+]2=CSC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

>  <Isomeric SMILES>
CCCCCCCCCCCCCC1OCC(O1)COC(=O)CCCCC[N+]2=CSC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

>  <InChI Std. ID>
InChI=1S/C26H46NO4S.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-14-17-26-30-22-24(31-26)21-29-25(28)16-13-12-15-18-27-19-20-32-23-27;1-6-2-4-7(5-3-6)11(8,9)10/h19-20,23-24,26H,2-18,21-22H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

>  <InChI Key>
FTVIPJXIRMFEKK-UHFFFAOYSA-M

