
 CHEMBL124394

 99 99  0  0  0  0  0  0  0  0999 V2000
    4.0379   -1.1120   -8.2932 C   0  0  0  0  0
    4.7126    0.2555   -8.3511 C   0  0  0  0  0
    5.8238    0.3722   -7.3009 C   0  0  0  0  0
    6.4781    1.7574   -7.3524 C   0  0  0  0  0
    7.5909    1.8919   -6.3046 C   0  0  0  0  0
    8.1896    3.3025   -6.3359 C   0  0  0  0  0
    9.2944    3.4790   -5.2856 C   0  0  0  0  0
    9.8091    4.9235   -5.2982 C   0  0  0  0  0
   10.9007    5.1587   -4.2460 C   0  0  0  0  0
   11.3222    6.6342   -4.2461 C   0  0  0  0  0
   12.3962    6.9285   -3.1911 C   0  0  0  0  0
   12.7263    8.4273   -3.1723 C   0  0  0  0  0
   13.7787    8.7701   -2.1091 C   0  0  0  0  0
   14.0181   10.2841   -2.0614 C   0  0  0  0  0
   15.0559   10.6723   -1.0014 C   0  0  0  0  0
   15.1892   12.1276   -0.9653 N   0  0  0  0  0
   16.1614   12.4614   -0.1127 O   0  0  0  0  0
   17.1899   13.2468   -0.5157 C   0  0  0  0  0
   17.2760   13.5934   -1.6854 O   0  0  0  0  0
   18.2071   13.7392    0.4758 C   0  0  0  0  0
   19.0111   12.6112    1.1352 C   0  0  0  0  0
   19.7612   11.7543    0.1154 C   0  0  0  0  0
   20.8192   11.1969    1.0090 C   0  0  0  0  0
   21.1937   12.4820    1.7366 C   0  0  0  0  0
   19.9802   13.1530    2.0217 O   0  0  0  0  0
   22.0085   12.2208    3.0037 C   0  0  0  0  0
   23.1723   11.5521    2.6566 O   0  0  0  0  0
   23.5247   10.3284    3.1188 C   0  0  0  0  0
   22.9030    9.8653    4.0624 O   0  0  0  0  0
   24.5447    9.5897    2.5449 N   0  0  0  0  0
   24.7317    8.2097    3.0438 C   0  0  0  0  0
   23.8291    7.2104    2.3048 C   0  0  0  0  0
   24.2151    6.8517    0.9967 C   0  0  0  0  0
   23.4697    5.9402    0.2641 C   0  0  0  0  0
   22.3350    5.3799    0.8188 C   0  0  0  0  0
   21.9539    5.7368    2.1078 C   0  0  0  0  0
   22.6819    6.6376    2.8487 N   0  0  0  0  0
   22.1673    6.9396    4.2019 C   0  0  0  0  0
   20.8045    7.6414    4.1260 C   0  0  0  0  0
   25.3799   10.0486    1.5287 C   0  0  0  0  0
   26.2283    9.2944    1.0734 O   0  0  0  0  0
   25.3676   11.4371    0.9118 C   0  0  0  0  0
    1.8789    0.5733   -4.9737 I   0  0  0  0  0
    3.2409   -1.1661   -9.0645 H   0  0  0  0  0
    3.5775   -1.2724   -7.2954 H   0  0  0  0  0
    4.7780   -1.9169   -8.4877 H   0  0  0  0  0
    3.9439    1.0390   -8.1723 H   0  0  0  0  0
    5.1417    0.4024   -9.3664 H   0  0  0  0  0
    6.5932   -0.4086   -7.4889 H   0  0  0  0  0
    5.3898    0.2122   -6.2890 H   0  0  0  0  0
    5.6992    2.5283   -7.1595 H   0  0  0  0  0
    6.9061    1.9284   -8.3651 H   0  0  0  0  0
    8.3863    1.1411   -6.5072 H   0  0  0  0  0
    7.1670    1.7016   -5.2937 H   0  0  0  0  0
    7.3774    4.0353   -6.1324 H   0  0  0  0  0
    8.6086    3.5069   -7.3464 H   0  0  0  0  0
   10.1294    2.7760   -5.4983 H   0  0  0  0  0
    8.8818    3.2516   -4.2775 H   0  0  0  0  0
    8.9543    5.6032   -5.0862 H   0  0  0  0  0
   10.2143    5.1647   -6.3061 H   0  0  0  0  0
   11.7781    4.5119   -4.4650 H   0  0  0  0  0
   10.5032    4.8966   -3.2403 H   0  0  0  0  0
   10.4259    7.2564   -4.0281 H   0  0  0  0  0
   11.7107    6.9102   -5.2516 H   0  0  0  0  0
   13.3129    6.3404   -3.4164 H   0  0  0  0  0
   12.0156    6.6311   -2.1891 H   0  0  0  0  0
   11.7930    8.9913   -2.9489 H   0  0  0  0  0
   13.0989    8.7402   -4.1728 H   0  0  0  0  0
   14.7294    8.2422   -2.3438 H   0  0  0  0  0
   13.4166    8.4327   -1.1131 H   0  0  0  0  0
   13.0553   10.7893   -1.8233 H   0  0  0  0  0
   14.3676   10.6408   -3.0560 H   0  0  0  0  0
   16.0338   10.2095   -1.2616 H   0  0  0  0  0
   14.7352   10.3018   -0.0016 H   0  0  0  0  0
   14.2989   12.5415   -0.6020 H   0  0  0  0  0
   17.6853   14.3240    1.2645 H   0  0  0  0  0
   18.9194   14.4214   -0.0390 H   0  0  0  0  0
   18.3383   11.9529    1.7329 H   0  0  0  0  0
   20.2574   12.4064   -0.6424 H   0  0  0  0  0
   19.1364   11.0029   -0.4124 H   0  0  0  0  0
   20.3519   10.4758    1.7210 H   0  0  0  0  0
   21.6613   10.6984    0.4829 H   0  0  0  0  0
   21.7930   13.1315    1.0556 H   0  0  0  0  0
   21.3820   11.6461    3.7206 H   0  0  0  0  0
   22.2727   13.1879    3.4805 H   0  0  0  0  0
   24.6836    8.1905    4.1470 H   0  0  0  0  0
   25.7813    7.8641    2.9176 H   0  0  0  0  0
   25.1043    7.2613    0.5452 H   0  0  0  0  0
   23.7787    5.6637   -0.7371 H   0  0  0  0  0
   21.7484    4.6653    0.2552 H   0  0  0  0  0
   21.0629    5.2785    2.5209 H   0  0  0  0  0
   22.8328    7.5795    4.7927 H   0  0  0  0  0
   22.0698    5.9952    4.7797 H   0  0  0  0  0
   20.0414    7.0068    3.6343 H   0  0  0  0  0
   20.8807    8.5853    3.5481 H   0  0  0  0  0
   20.4477    7.8810    5.1511 H   0  0  0  0  0
   24.7205   12.2247    1.3080 H   0  0  0  0  0
   25.1284   11.3409   -0.1688 H   0  0  0  0  0
   26.3910   11.8567    0.9971 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
  2 47  1  0  0  0
  2 48  1  0  0  0
  3  4  1  0  0  0
  3 49  1  0  0  0
  3 50  1  0  0  0
  4  5  1  0  0  0
  4 51  1  0  0  0
  4 52  1  0  0  0
  5  6  1  0  0  0
  5 53  1  0  0  0
  5 54  1  0  0  0
  6  7  1  0  0  0
  6 55  1  0  0  0
  6 56  1  0  0  0
  7  8  1  0  0  0
  7 57  1  0  0  0
  7 58  1  0  0  0
  8  9  1  0  0  0
  8 59  1  0  0  0
  8 60  1  0  0  0
  9 10  1  0  0  0
  9 61  1  0  0  0
  9 62  1  0  0  0
 10 11  1  0  0  0
 10 63  1  0  0  0
 10 64  1  0  0  0
 11 12  1  0  0  0
 11 65  1  0  0  0
 11 66  1  0  0  0
 12 13  1  0  0  0
 12 67  1  0  0  0
 12 68  1  0  0  0
 13 14  1  0  0  0
 13 69  1  0  0  0
 13 70  1  0  0  0
 14 15  1  0  0  0
 14 71  1  0  0  0
 14 72  1  0  0  0
 15 16  1  0  0  0
 15 73  1  0  0  0
 15 74  1  0  0  0
 16 17  1  0  0  0
 16 75  1  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 76  1  0  0  0
 20 77  1  0  0  0
 21 25  1  0  0  0
 21 22  1  0  0  0
 21 78  1  0  0  0
 22 23  1  0  0  0
 22 79  1  0  0  0
 22 80  1  0  0  0
 23 24  1  0  0  0
 23 81  1  0  0  0
 23 82  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 83  1  0  0  0
 26 27  1  0  0  0
 26 84  1  0  0  0
 26 85  1  0  0  0
 27 28  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 40  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 86  1  0  0  0
 31 87  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 88  1  0  0  0
 34 35  2  0  0  0
 34 89  1  0  0  0
 35 36  1  0  0  0
 35 90  1  0  0  0
 36 37  2  0  0  0
 36 91  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 92  1  0  0  0
 38 93  1  0  0  0
 39 94  1  0  0  0
 39 95  1  0  0  0
 39 96  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42 97  1  0  0  0
 42 98  1  0  0  0
 42 99  1  0  0  0
M  CHG  2  37   1  43  -1
M  END

>  <Chemical Name>
CHEMBL124394

>  <PubChem CID>
44350247

>  <Formula>
C33H56IN3O6

>  <Molecular Weight>
717.730000

>  <IUPAC Name>
(pentadecylamino) 2-[5-[[acetyl-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamoyl]oxymethyl]oxolan-2-yl]acetate;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCCCCCCCCCCCCNOC(=O)CC1CCC(O1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C.[I-]

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCNOC(=O)CC1CCC(O1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C.[I-]

>  <InChI Std. ID>
InChI=1S/C33H56N3O6.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-18-23-34-42-32(38)25-30-21-22-31(41-30)27-40-33(39)36(28(3)37)26-29-20-17-19-24-35(29)5-2;/h17,19-20,24,30-31,34H,4-16,18,21-23,25-27H2,1-3H3;1H/q+1;/p-1

>  <InChI Key>
FNCBDECBJVGJOZ-UHFFFAOYSA-M

