
 CHEMBL127875

 92 93  0  0  0  0  0  0  0  0999 V2000
    0.6665    0.1815   -0.0472 C   0  0  0  0  0
    2.1830    0.1783    0.0602 C   0  0  0  0  0
    2.7547    1.5915   -0.0473 C   0  0  0  0  0
    4.2806    1.5817    0.0514 C   0  0  0  0  0
    4.8523    2.9971   -0.0385 C   0  0  0  0  0
    6.3789    2.9846    0.0460 C   0  0  0  0  0
    6.9498    4.4008   -0.0264 C   0  0  0  0  0
    8.4772    4.3869    0.0443 C   0  0  0  0  0
    9.0464    5.8046   -0.0104 C   0  0  0  0  0
   10.5741    5.7920    0.0484 C   0  0  0  0  0
   11.1386    7.2118    0.0123 C   0  0  0  0  0
   12.6667    7.2046    0.0616 C   0  0  0  0  0
   13.2228    8.6280    0.0428 C   0  0  0  0  0
   14.7510    8.6322    0.0832 C   0  0  0  0  0
   15.2911   10.0590    0.0733 C   0  0  0  0  0
   16.8136   10.0928    0.0961 C   0  0  0  0  0
   17.2148   11.4601    0.0705 O   0  0  0  0  0
   18.6385   11.6027    0.0356 C   0  0  0  0  0
   19.0040   13.0897    0.0116 C   0  0  0  0  0
   18.8456   13.6840    1.3099 O   0  0  0  0  0
   19.7987   14.7433    1.3050 C   0  0  0  0  0
   20.9598   14.1412    0.5481 C   0  0  0  0  0
   20.3593   13.2775   -0.4264 O   0  0  0  0  0
   21.8364   15.1801   -0.1360 C   0  0  0  0  0
   22.3544   16.1092    0.8169 O   0  0  0  0  0
   23.0986   17.1409    0.1735 C   0  0  0  0  0
   23.6229   18.0981    1.2380 C   0  0  0  0  0
   24.3935   19.2548    0.6064 C   0  0  0  0  0
   24.9399   20.2181    1.6606 C   0  0  0  0  0
   25.6935   21.3720    1.0003 C   0  0  0  0  0
   26.2653   22.3424    2.0315 C   0  0  0  0  0
   26.9789   23.4416    1.3783 N   0  0  0  0  0
   28.2653   23.3763    1.0895 C   0  0  0  0  0
   28.7883   24.8110    0.3142 S   0  0  0  0  0
   27.2125   25.4944    0.4006 C   0  0  0  0  0
   26.3471   24.6164    1.0114 C   0  0  0  0  0
    0.2785   -0.8382    0.0374 H   0  0  0  0  0
    0.3428    0.5896   -1.0102 H   0  0  0  0  0
    0.2180    0.7834    0.7496 H   0  0  0  0  0
    2.5985   -0.4535   -0.7333 H   0  0  0  0  0
    2.4747   -0.2690    1.0175 H   0  0  0  0  0
    2.3380    2.2181    0.7508 H   0  0  0  0  0
    2.4514    2.0398   -1.0015 H   0  0  0  0  0
    4.6966    0.9650   -0.7546 H   0  0  0  0  0
    4.5851    1.1229    0.9998 H   0  0  0  0  0
    4.4438    3.6104    0.7740 H   0  0  0  0  0
    4.5407    3.4612   -0.9821 H   0  0  0  0  0
    6.7872    2.3807   -0.7736 H   0  0  0  0  0
    6.6920    2.5103    0.9842 H   0  0  0  0  0
    6.5488    5.0011    0.7993 H   0  0  0  0  0
    6.6301    4.8799   -0.9597 H   0  0  0  0  0
    8.8784    3.7966   -0.7886 H   0  0  0  0  0
    8.7987    3.8979    0.9719 H   0  0  0  0  0
    8.6507    6.3914    0.8275 H   0  0  0  0  0
    8.7186    6.2977   -0.9337 H   0  0  0  0  0
   10.9700    5.2162   -0.7971 H   0  0  0  0  0
   10.9035    5.2888    0.9655 H   0  0  0  0  0
   10.7462    7.7843    0.8616 H   0  0  0  0  0
   10.8033    7.7182   -0.9011 H   0  0  0  0  0
   13.0600    6.6435   -0.7949 H   0  0  0  0  0
   13.0043    6.6897    0.9692 H   0  0  0  0  0
   12.8312    9.1860    0.9020 H   0  0  0  0  0
   12.8784    9.1447   -0.8615 H   0  0  0  0  0
   15.1437    8.0826   -0.7809 H   0  0  0  0  0
   15.0989    8.1124    0.9840 H   0  0  0  0  0
   14.9036   10.6173    0.9348 H   0  0  0  0  0
   14.9316   10.5937   -0.8151 H   0  0  0  0  0
   17.2183    9.5732   -0.7799 H   0  0  0  0  0
   17.1949    9.6154    1.0058 H   0  0  0  0  0
   19.0293   11.1083   -0.8613 H   0  0  0  0  0
   19.0740   11.1221    0.9195 H   0  0  0  0  0
   18.3473   13.6265   -0.6841 H   0  0  0  0  0
   19.3562   15.6023    0.7877 H   0  0  0  0  0
   20.0544   15.0344    2.3274 H   0  0  0  0  0
   21.5570   13.5172    1.2239 H   0  0  0  0  0
   21.2536   15.7118   -0.8992 H   0  0  0  0  0
   22.6640   14.6792   -0.6528 H   0  0  0  0  0
   22.4474   17.6781   -0.5258 H   0  0  0  0  0
   23.9334   16.6995   -0.3829 H   0  0  0  0  0
   24.2634   17.5482    1.9387 H   0  0  0  0  0
   22.7832   18.4794    1.8325 H   0  0  0  0  0
   23.7339   19.8000   -0.0801 H   0  0  0  0  0
   25.2231   18.8582    0.0085 H   0  0  0  0  0
   25.6104   19.6791    2.3406 H   0  0  0  0  0
   24.1142   20.6139    2.2642 H   0  0  0  0  0
   25.0217   21.9138    0.3233 H   0  0  0  0  0
   26.5079   20.9767    0.3812 H   0  0  0  0  0
   26.9557   21.8241    2.7086 H   0  0  0  0  0
   25.4638   22.7630    2.6513 H   0  0  0  0  0
   28.9131   22.5340    1.3017 H   0  0  0  0  0
   27.0106   26.4823    0.0053 H   0  0  0  0  0
   25.2925   24.7899    1.1936 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
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  6 49  1  0  0  0
  7  8  1  0  0  0
  7 50  1  0  0  0
  7 51  1  0  0  0
  8  9  1  0  0  0
  8 52  1  0  0  0
  8 53  1  0  0  0
  9 10  1  0  0  0
  9 54  1  0  0  0
  9 55  1  0  0  0
 10 11  1  0  0  0
 10 56  1  0  0  0
 10 57  1  0  0  0
 11 12  1  0  0  0
 11 58  1  0  0  0
 11 59  1  0  0  0
 12 13  1  0  0  0
 12 60  1  0  0  0
 12 61  1  0  0  0
 13 14  1  0  0  0
 13 62  1  0  0  0
 13 63  1  0  0  0
 14 15  1  0  0  0
 14 64  1  0  0  0
 14 65  1  0  0  0
 15 16  1  0  0  0
 15 66  1  0  0  0
 15 67  1  0  0  0
 16 17  1  0  0  0
 16 68  1  0  0  0
 16 69  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 70  1  0  0  0
 18 71  1  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 19 72  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 73  1  0  0  0
 21 74  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 75  1  0  0  0
 24 25  1  0  0  0
 24 76  1  0  0  0
 24 77  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 78  1  0  0  0
 26 79  1  0  0  0
 27 28  1  0  0  0
 27 80  1  0  0  0
 27 81  1  0  0  0
 28 29  1  0  0  0
 28 82  1  0  0  0
 28 83  1  0  0  0
 29 30  1  0  0  0
 29 84  1  0  0  0
 29 85  1  0  0  0
 30 31  1  0  0  0
 30 86  1  0  0  0
 30 87  1  0  0  0
 31 32  1  0  0  0
 31 88  1  0  0  0
 31 89  1  0  0  0
 32 36  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 90  1  0  0  0
 34 35  1  0  0  0
 35 36  2  0  0  0
 35 91  1  0  0  0
 36 92  1  0  0  0
M  CHG  1  32   1
M  END

>  <Chemical Name>
CHEMBL127875

>  <PubChem CID>
14785926

>  <Formula>
C30H56NO4S+

>  <Molecular Weight>
526.841000

>  <IUPAC Name>
3-[6-[[2-(hexadecoxymethyl)-1,3-dioxolan-4-yl]methoxy]hexyl]-1,3-thiazol-3-ium

>  <XlogP>
9.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCOCC1OCC(O1)COCCCCCC[N+]2=CSC=C2

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCOCC1OCC(O1)COCCCCCC[N+]2=CSC=C2

>  <InChI Std. ID>
InChI=1S/C30H56NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-23-33-27-30-34-26-29(35-30)25-32-22-19-16-14-17-20-31-21-24-36-28-31/h21,24,28-30H,2-20,22-23,25-27H2,1H3/q+1

>  <InChI Key>
ALEBAPAAKCIABV-UHFFFAOYSA-N

