
 CHEMBL273638

118119  0  0  0  0  0  0  0  0999 V2000
    9.3412   32.1415   -7.1183 C   0  0  0  0  0
    9.7806   31.2843   -5.9420 C   0  0  0  0  0
   10.3806   29.9584   -6.4087 C   0  0  0  0  0
   10.8152   29.0963   -5.2223 C   0  0  0  0  0
   11.4299   27.7769   -5.6909 C   0  0  0  0  0
   11.8574   26.9083   -4.5066 C   0  0  0  0  0
   12.4909   25.6007   -4.9826 C   0  0  0  0  0
   12.9086   24.7177   -3.8056 C   0  0  0  0  0
   13.5641   23.4264   -4.2960 C   0  0  0  0  0
   13.9605   22.5175   -3.1320 C   0  0  0  0  0
   14.6397   21.2452   -3.6400 C   0  0  0  0  0
   14.9917   20.2983   -2.4927 C   0  0  0  0  0
   15.6992   19.0464   -3.0132 C   0  0  0  0  0
   15.9852   18.0569   -1.8843 C   0  0  0  0  0
   16.7419   16.8324   -2.4008 C   0  0  0  0  0
   16.9669   15.8131   -1.2853 C   0  0  0  0  0
   17.8195   14.6380   -1.7640 C   0  0  0  0  0
   18.0184   13.6238   -0.6419 C   0  0  0  0  0
   18.9742   12.5922   -0.9905 N   0  0  0  0  0
   20.3310   12.7151   -0.9154 C   0  0  0  0  0
   21.0741   11.7592   -1.1044 O   0  0  0  0  0
   20.7219   13.9618   -0.5660 O   0  0  0  0  0
   22.1303   14.2085   -0.3751 C   0  0  0  0  0
   22.3523   14.4398    1.1171 C   0  0  0  0  0
   22.1984   13.1586    1.9380 C   0  0  0  0  0
   23.6940   13.1789    2.2591 C   0  0  0  0  0
   23.7379   14.4812    1.5845 N   0  0  0  0  0
   24.8748   15.0668    1.0726 C   0  0  0  0  0
   25.9991   14.6565    1.3480 O   0  0  0  0  0
   24.7166   16.1874    0.1174 C   0  0  0  0  0
   25.5011   16.1796   -1.0420 C   0  0  0  0  0
   25.3303   17.1753   -2.0035 C   0  0  0  0  0
   24.3875   18.1833   -1.8015 C   0  0  0  0  0
   23.6273   18.2105   -0.6311 C   0  0  0  0  0
   23.7959   17.2180    0.3361 C   0  0  0  0  0
   24.0639   13.2273    3.7358 C   0  0  0  0  0
   24.4070   11.8942    4.1919 O   0  0  0  0  0
   23.4185   11.0287    4.5117 C   0  0  0  0  0
   22.2266   11.3189    4.4646 O   0  0  0  0  0
   23.8706    9.7453    4.8437 N   0  0  0  0  0
   22.8468    8.6874    4.8904 C   0  0  0  0  0
   22.7591    7.8606    3.6008 C   0  0  0  0  0
   23.7979    6.9376    3.3305 C   0  0  0  0  0
   23.8282    6.1983    2.1561 C   0  0  0  0  0
   22.8172    6.3681    1.2345 C   0  0  0  0  0
   21.7830    7.2409    1.5247 C   0  0  0  0  0
   21.7386    7.9527    2.6850 N   0  0  0  0  0
   20.5283    8.7954    2.8823 C   0  0  0  0  0
   20.6926   10.0696    2.0934 C   0  0  0  0  0
   25.1413    9.3898    5.3167 C   0  0  0  0  0
   25.3808    8.2389    5.6940 O   0  0  0  0  0
   26.2364   10.4225    5.3926 C   0  0  0  0  0
    2.3987   -0.7238   -1.2457 Cl  0  0  0  0  0
    8.9188   33.0861   -6.7618 H   0  0  0  0  0
    8.5768   31.6302   -7.7122 H   0  0  0  0  0
   10.1874   32.3731   -7.7729 H   0  0  0  0  0
    8.9179   31.0951   -5.2927 H   0  0  0  0  0
   10.5179   31.8381   -5.3492 H   0  0  0  0  0
   11.2434   30.1540   -7.0571 H   0  0  0  0  0
    9.6430   29.4118   -7.0090 H   0  0  0  0  0
    9.9498   28.8917   -4.5803 H   0  0  0  0  0
   11.5453   29.6462   -4.6160 H   0  0  0  0  0
   12.2987   27.9831   -6.3279 H   0  0  0  0  0
   10.7030   27.2296   -6.3034 H   0  0  0  0  0
   10.9858   26.6887   -3.8781 H   0  0  0  0  0
   12.5744   27.4588   -3.8855 H   0  0  0  0  0
   13.3671   25.8234   -5.6037 H   0  0  0  0  0
   11.7782   25.0557   -5.6137 H   0  0  0  0  0
   12.0295   24.4777   -3.1955 H   0  0  0  0  0
   13.6096   25.2647   -3.1635 H   0  0  0  0  0
   14.4528   23.6704   -4.8908 H   0  0  0  0  0
   12.8710   22.8912   -4.9567 H   0  0  0  0  0
   13.0684   22.2545   -2.5509 H   0  0  0  0  0
   14.6403   23.0531   -2.4582 H   0  0  0  0  0
   15.5503   21.5116   -4.1905 H   0  0  0  0  0
   13.9754   20.7308   -4.3452 H   0  0  0  0  0
   14.0769   20.0122   -1.9597 H   0  0  0  0  0
   15.6391   20.8130   -1.7723 H   0  0  0  0  0
   16.6391   19.3339   -3.5001 H   0  0  0  0  0
   15.0769   18.5598   -3.7741 H   0  0  0  0  0
   15.0404   17.7418   -1.4250 H   0  0  0  0  0
   16.5765   18.5491   -1.1024 H   0  0  0  0  0
   17.7074   17.1490   -2.8140 H   0  0  0  0  0
   16.1789   16.3627   -3.2163 H   0  0  0  0  0
   15.9992   15.4456   -0.9226 H   0  0  0  0  0
   17.4647   16.3009   -0.4380 H   0  0  0  0  0
   18.7883   15.0121   -2.1160 H   0  0  0  0  0
   17.3434   14.1470   -2.6215 H   0  0  0  0  0
   17.0724   13.1224   -0.4105 H   0  0  0  0  0
   18.3647   14.1201    0.2718 H   0  0  0  0  0
   18.6394   11.7050   -1.3390 H   0  0  0  0  0
   22.3592   15.1076   -0.9539 H   0  0  0  0  0
   22.7526   13.3959   -0.7679 H   0  0  0  0  0
   21.7650   15.2747    1.5151 H   0  0  0  0  0
   21.9090   12.2896    1.3494 H   0  0  0  0  0
   21.5150   13.2558    2.7867 H   0  0  0  0  0
   24.2808   12.4389    1.6987 H   0  0  0  0  0
   26.2351   15.3927   -1.2033 H   0  0  0  0  0
   25.9310   17.1649   -2.9101 H   0  0  0  0  0
   24.2529   18.9567   -2.5549 H   0  0  0  0  0
   22.9049   19.0084   -0.4747 H   0  0  0  0  0
   23.2093   17.2577    1.2493 H   0  0  0  0  0
   23.2752   13.6578    4.3645 H   0  0  0  0  0
   24.9643   13.8314    3.8900 H   0  0  0  0  0
   21.8833    9.1239    5.1526 H   0  0  0  0  0
   23.0589    7.9958    5.7157 H   0  0  0  0  0
   24.6030    6.7819    4.0471 H   0  0  0  0  0
   24.6426    5.5007    1.9653 H   0  0  0  0  0
   22.8263    5.8154    0.2976 H   0  0  0  0  0
   20.9685    7.3830    0.8172 H   0  0  0  0  0
   20.3610    8.9773    3.9420 H   0  0  0  0  0
   19.6633    8.2257    2.5228 H   0  0  0  0  0
   21.6801   10.4858    2.2834 H   0  0  0  0  0
   19.9262   10.8023    2.3606 H   0  0  0  0  0
   20.6299    9.8869    1.0166 H   0  0  0  0  0
   25.9348   11.2601    6.0257 H   0  0  0  0  0
   26.5203   10.7525    4.3904 H   0  0  0  0  0
   27.1218    9.9674    5.8491 H   0  0  0  0  0
  1  2  1  0  0  0
  1 54  1  0  0  0
  1 55  1  0  0  0
  1 56  1  0  0  0
  2  3  1  0  0  0
  2 57  1  0  0  0
  2 58  1  0  0  0
  3  4  1  0  0  0
  3 59  1  0  0  0
  3 60  1  0  0  0
  4  5  1  0  0  0
  4 61  1  0  0  0
  4 62  1  0  0  0
  5  6  1  0  0  0
  5 63  1  0  0  0
  5 64  1  0  0  0
  6  7  1  0  0  0
  6 65  1  0  0  0
  6 66  1  0  0  0
  7  8  1  0  0  0
  7 67  1  0  0  0
  7 68  1  0  0  0
  8  9  1  0  0  0
  8 69  1  0  0  0
  8 70  1  0  0  0
  9 10  1  0  0  0
  9 71  1  0  0  0
  9 72  1  0  0  0
 10 11  1  0  0  0
 10 73  1  0  0  0
 10 74  1  0  0  0
 11 12  1  0  0  0
 11 75  1  0  0  0
 11 76  1  0  0  0
 12 13  1  0  0  0
 12 77  1  0  0  0
 12 78  1  0  0  0
 13 14  1  0  0  0
 13 79  1  0  0  0
 13 80  1  0  0  0
 14 15  1  0  0  0
 14 81  1  0  0  0
 14 82  1  0  0  0
 15 16  1  0  0  0
 15 83  1  0  0  0
 15 84  1  0  0  0
 16 17  1  0  0  0
 16 85  1  0  0  0
 16 86  1  0  0  0
 17 18  1  0  0  0
 17 87  1  0  0  0
 17 88  1  0  0  0
 18 19  1  0  0  0
 18 89  1  0  0  0
 18 90  1  0  0  0
 19 20  1  0  0  0
 19 91  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 92  1  0  0  0
 23 93  1  0  0  0
 24 27  1  0  0  0
 24 25  1  0  0  0
 24 94  1  0  0  0
 25 26  1  0  0  0
 25 95  1  0  0  0
 25 96  1  0  0  0
 26 27  1  0  0  0
 26 36  1  0  0  0
 26 97  1  0  0  0
 27 28  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 98  1  0  0  0
 32 33  2  0  0  0
 32 99  1  0  0  0
 33 34  1  0  0  0
 33100  1  0  0  0
 34 35  2  0  0  0
 34101  1  0  0  0
 35102  1  0  0  0
 36 37  1  0  0  0
 36103  1  0  0  0
 36104  1  0  0  0
 37 38  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
 40 50  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41105  1  0  0  0
 41106  1  0  0  0
 42 43  2  0  0  0
 42 47  1  0  0  0
 43 44  1  0  0  0
 43107  1  0  0  0
 44 45  2  0  0  0
 44108  1  0  0  0
 45 46  1  0  0  0
 45109  1  0  0  0
 46 47  2  0  0  0
 46110  1  0  0  0
 47 48  1  0  0  0
 48 49  1  0  0  0
 48111  1  0  0  0
 48112  1  0  0  0
 49113  1  0  0  0
 49114  1  0  0  0
 49115  1  0  0  0
 50 52  1  0  0  0
 50 51  2  0  0  0
 52116  1  0  0  0
 52117  1  0  0  0
 52118  1  0  0  0
M  CHG  2  47   1  53  -1
M  END

>  <Chemical Name>
CHEMBL273638

>  <PubChem CID>
44268191

>  <Formula>
C42H65ClN4O6

>  <Molecular Weight>
757.454000

>  <IUPAC Name>
[(2R,4R)-1-benzoyl-4-(octadecylcarbamoyloxymethyl)azetidin-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate;chloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCCCNC(=O)OCC1CC(N1C(=O)C2=CC=CC=C2)COC(=O)N(CC3=CC=CC=[N+]3CC)C(=O)C.[Cl-]

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@@H](N1C(=O)C2=CC=CC=C2)COC(=O)N(CC3=CC=CC=[N+]3CC)C(=O)C.[Cl-]

>  <InChI Std. ID>
InChI=1S/C42H64N4O6.ClH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-43-41(49)51-33-38-31-39(46(38)40(48)36-26-21-20-22-27-36)34-52-42(50)45(35(3)47)32-37-28-23-25-30-44(37)5-2;/h20-23,25-28,30,38-39H,4-19,24,29,31-34H2,1-3H3;1H/t38-,39-;/m1./s1

>  <InChI Key>
BNBMJJSMZNFFEX-RUKDTIIFSA-N

