
 CHEMBL160994

100101  0  0  0  0  0  0  0  0999 V2000
    0.6112    0.0110    0.3678 C   0  0  0  0  0
    2.1309    0.0332    0.4045 C   0  0  0  0  0
    2.6757    1.4556    0.2744 C   0  0  0  0  0
    4.2053    1.4689    0.3029 C   0  0  0  0  0
    4.7536    2.8928    0.1950 C   0  0  0  0  0
    6.2841    2.9047    0.2134 C   0  0  0  0  0
    6.8270    4.3318    0.1287 C   0  0  0  0  0
    8.3578    4.3583    0.1411 C   0  0  0  0  0
    8.8762    5.7957    0.0789 C   0  0  0  0  0
   10.4053    5.8608    0.0972 C   0  0  0  0  0
   10.8783    7.3156    0.0635 C   0  0  0  0  0
   12.4026    7.4357    0.0977 C   0  0  0  0  0
   12.8233    8.9082    0.0995 C   0  0  0  0  0
   14.3424    9.0722    0.1349 C   0  0  0  0  0
   14.7384   10.5525    0.1699 C   0  0  0  0  0
   16.2566   10.7121    0.1429 C   0  0  0  0  0
   16.6974   12.1779    0.1919 C   0  0  0  0  0
   18.2113   12.2608    0.0402 C   0  0  0  0  0
   18.6721   13.6051    0.0887 O   0  0  0  0  0
   20.0782   13.6754   -0.1178 C   0  0  0  0  0
   20.4142   13.7059   -1.6029 C   0  0  0  0  0
   21.7295   14.4569   -1.6306 C   0  0  0  0  0
   21.4903   15.4831   -0.5339 C   0  0  0  0  0
   20.6406   14.8662    0.4431 O   0  0  0  0  0
   22.9315   13.5562   -1.3193 C   0  0  0  0  0
   23.1351   12.6372   -2.4175 O   0  0  0  0  0
   23.1176   11.3062   -2.1676 C   0  0  0  0  0
   22.8475   10.8259   -1.0692 O   0  0  0  0  0
   23.3788   10.5042   -3.2856 N   0  0  0  0  0
   23.1349    9.0653   -3.1145 C   0  0  0  0  0
   21.7151    8.6338   -3.4958 C   0  0  0  0  0
   21.4153    8.5095   -4.8735 C   0  0  0  0  0
   20.1500    8.1495   -5.3139 C   0  0  0  0  0
   19.1673    7.8980   -4.3803 C   0  0  0  0  0
   19.4763    7.9921   -3.0340 C   0  0  0  0  0
   20.7166    8.3481   -2.5954 N   0  0  0  0  0
   20.9103    8.3534   -1.1163 C   0  0  0  0  0
   20.2116    9.5529   -0.5131 C   0  0  0  0  0
   23.9450   10.8854   -4.5094 C   0  0  0  0  0
   24.0739   10.0740   -5.4295 O   0  0  0  0  0
   24.4139   12.3020   -4.7116 C   0  0  0  0  0
    0.2448   -1.0156    0.4678 H   0  0  0  0  0
    0.2356    0.4148   -0.5780 H   0  0  0  0  0
    0.1898    0.6033    1.1862 H   0  0  0  0  0
    2.5191   -0.5906   -0.4090 H   0  0  0  0  0
    2.4738   -0.4113    1.3462 H   0  0  0  0  0
    2.2864    2.0738    1.0923 H   0  0  0  0  0
    2.3218    1.9009   -0.6637 H   0  0  0  0  0
    4.5927    0.8623   -0.5247 H   0  0  0  0  0
    4.5593    1.0099    1.2338 H   0  0  0  0  0
    4.3713    3.4963    1.0275 H   0  0  0  0  0
    4.3941    3.3564   -0.7317 H   0  0  0  0  0
    6.6663    2.3146   -0.6282 H   0  0  0  0  0
    6.6446    2.4290    1.1334 H   0  0  0  0  0
    6.4439    4.9182    0.9730 H   0  0  0  0  0
    6.4603    4.8099   -0.7879 H   0  0  0  0  0
    8.7441    3.7884   -0.7123 H   0  0  0  0  0
    8.7278    3.8719    1.0516 H   0  0  0  0  0
    8.4780    6.3616    0.9304 H   0  0  0  0  0
    8.5018    6.2797   -0.8313 H   0  0  0  0  0
   10.8105    5.3180   -0.7654 H   0  0  0  0  0
   10.7863    5.3690    1.0003 H   0  0  0  0  0
   10.4532    7.8539    0.9191 H   0  0  0  0  0
   10.4960    7.8014   -0.8432 H   0  0  0  0  0
   12.8345    6.9262   -0.7720 H   0  0  0  0  0
   12.7937    6.9383    0.9938 H   0  0  0  0  0
   12.3826    9.4118    0.9687 H   0  0  0  0  0
   12.4257    9.4019   -0.7950 H   0  0  0  0  0
   14.7828    8.5911   -0.7469 H   0  0  0  0  0
   14.7490    8.5627    1.0175 H   0  0  0  0  0
   14.3326   11.0223    1.0736 H   0  0  0  0  0
   14.3016   11.0713   -0.6917 H   0  0  0  0  0
   16.6476   10.2438   -0.7697 H   0  0  0  0  0
   16.6972   10.1729    0.9909 H   0  0  0  0  0
   16.3901   12.6427    1.1360 H   0  0  0  0  0
   16.2174   12.7548   -0.6074 H   0  0  0  0  0
   18.4901   11.8235   -0.9242 H   0  0  0  0  0
   18.6893   11.6907    0.8452 H   0  0  0  0  0
   20.5787   12.8381    0.3847 H   0  0  0  0  0
   19.6476   14.2729   -2.1468 H   0  0  0  0  0
   20.4492   12.7105   -2.0522 H   0  0  0  0  0
   21.8894   14.9336   -2.6044 H   0  0  0  0  0
   22.4087   15.8320   -0.0524 H   0  0  0  0  0
   20.9565   16.3564   -0.9262 H   0  0  0  0  0
   22.8265   13.0425   -0.3582 H   0  0  0  0  0
   23.8380   14.1678   -1.2587 H   0  0  0  0  0
   23.3873    8.7701   -2.0953 H   0  0  0  0  0
   23.8354    8.4892   -3.7302 H   0  0  0  0  0
   22.1836    8.6858   -5.6259 H   0  0  0  0  0
   19.9416    8.0630   -6.3801 H   0  0  0  0  0
   18.1664    7.6161   -4.6997 H   0  0  0  0  0
   18.7205    7.7785   -2.2823 H   0  0  0  0  0
   21.9653    8.3288   -0.8622 H   0  0  0  0  0
   20.4758    7.4232   -0.7344 H   0  0  0  0  0
   20.4529   10.4716   -1.0550 H   0  0  0  0  0
   20.4929    9.6767    0.5351 H   0  0  0  0  0
   19.1233    9.4335   -0.5548 H   0  0  0  0  0
   25.0782   12.6108   -3.9020 H   0  0  0  0  0
   23.5580   12.9730   -4.8117 H   0  0  0  0  0
   24.9903   12.3535   -5.6408 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3  4  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  4  5  1  0  0  0
  4 49  1  0  0  0
  4 50  1  0  0  0
  5  6  1  0  0  0
  5 51  1  0  0  0
  5 52  1  0  0  0
  6  7  1  0  0  0
  6 53  1  0  0  0
  6 54  1  0  0  0
  7  8  1  0  0  0
  7 55  1  0  0  0
  7 56  1  0  0  0
  8  9  1  0  0  0
  8 57  1  0  0  0
  8 58  1  0  0  0
  9 10  1  0  0  0
  9 59  1  0  0  0
  9 60  1  0  0  0
 10 11  1  0  0  0
 10 61  1  0  0  0
 10 62  1  0  0  0
 11 12  1  0  0  0
 11 63  1  0  0  0
 11 64  1  0  0  0
 12 13  1  0  0  0
 12 65  1  0  0  0
 12 66  1  0  0  0
 13 14  1  0  0  0
 13 67  1  0  0  0
 13 68  1  0  0  0
 14 15  1  0  0  0
 14 69  1  0  0  0
 14 70  1  0  0  0
 15 16  1  0  0  0
 15 71  1  0  0  0
 15 72  1  0  0  0
 16 17  1  0  0  0
 16 73  1  0  0  0
 16 74  1  0  0  0
 17 18  1  0  0  0
 17 75  1  0  0  0
 17 76  1  0  0  0
 18 19  1  0  0  0
 18 77  1  0  0  0
 18 78  1  0  0  0
 19 20  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
 20 79  1  0  0  0
 21 22  1  0  0  0
 21 80  1  0  0  0
 21 81  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 22 82  1  0  0  0
 23 24  1  0  0  0
 23 83  1  0  0  0
 23 84  1  0  0  0
 25 26  1  0  0  0
 25 85  1  0  0  0
 25 86  1  0  0  0
 26 27  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 39  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 87  1  0  0  0
 30 88  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 89  1  0  0  0
 33 34  2  0  0  0
 33 90  1  0  0  0
 34 35  1  0  0  0
 34 91  1  0  0  0
 35 36  2  0  0  0
 35 92  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 93  1  0  0  0
 37 94  1  0  0  0
 38 95  1  0  0  0
 38 96  1  0  0  0
 38 97  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 98  1  0  0  0
 41 99  1  0  0  0
 41100  1  0  0  0
M  CHG  1  36   1
M  END

>  <Chemical Name>
CHEMBL160994

>  <PubChem CID>
44374375

>  <Formula>
C34H59N2O5+

>  <Molecular Weight>
575.855000

>  <IUPAC Name>
[(3S,5S)-5-octadecoxyoxolan-3-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate

>  <XlogP>
9.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCCCOC1CC(CO1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCCCO[C@@H]1C[C@@H](CO1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C

>  <InChI Std. ID>
InChI=1S/C34H59N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-39-33-26-31(28-40-33)29-41-34(38)36(30(3)37)27-32-23-20-21-24-35(32)5-2/h20-21,23-24,31,33H,4-19,22,25-29H2,1-3H3/q+1/t31-,33-/m0/s1

>  <InChI Key>
AEBQYQRMRZSJQU-WEZIJMHWSA-N

