
 CHEMBL421618

 90 91  0  0  0  0  0  0  0  0999 V2000
    4.6635   15.3015   -8.4458 C   0  0  0  0  0
    5.0209   14.9307   -7.0142 C   0  0  0  0  0
    5.8039   16.0503   -6.3276 C   0  0  0  0  0
    6.0529   15.7948   -4.8390 C   0  0  0  0  0
    6.9792   14.6081   -4.5581 C   0  0  0  0  0
    7.2221   14.4577   -3.0538 C   0  0  0  0  0
    8.1310   13.2695   -2.7340 C   0  0  0  0  0
    8.3425   13.1352   -1.2234 C   0  0  0  0  0
    9.2545   11.9548   -0.8833 C   0  0  0  0  0
    9.4681   11.8350    0.6291 C   0  0  0  0  0
   10.2583   10.5861    1.0338 C   0  0  0  0  0
   11.7059   10.6005    0.5384 C   0  0  0  0  0
   12.4601    9.3398    0.9714 C   0  0  0  0  0
   13.8502    9.2291    0.3359 C   0  0  0  0  0
   14.8076   10.3298    0.7901 C   0  0  0  0  0
   16.2020   10.1970    0.1846 C   0  0  0  0  0
   16.2520   10.3325   -1.3275 C   0  0  0  0  0
   17.6761   10.7788   -1.5468 C   0  0  0  0  0
   17.9196   11.6947   -0.3559 C   0  0  0  0  0
   17.0338   11.2555    0.6984 O   0  0  0  0  0
   19.3774   11.6779    0.1119 C   0  0  0  0  0
   19.5341   12.4911    1.2934 O   0  0  0  0  0
   19.4007   11.8395    2.4767 C   0  0  0  0  0
   19.2416   10.6267    2.5763 O   0  0  0  0  0
   19.4161   12.6785    3.5988 N   0  0  0  0  0
   18.9387   12.0811    4.8462 C   0  0  0  0  0
   17.4829   12.4104    5.1668 C   0  0  0  0  0
   16.4821   11.9758    4.2693 C   0  0  0  0  0
   15.1374   12.2059    4.5251 C   0  0  0  0  0
   14.7797   12.8689    5.6818 C   0  0  0  0  0
   15.7711   13.2846    6.5560 C   0  0  0  0  0
   17.0891   13.0539    6.3127 N   0  0  0  0  0
   18.0466   13.5069    7.3585 C   0  0  0  0  0
   18.2817   12.3707    8.3376 C   0  0  0  0  0
   19.8263   14.0096    3.6781 C   0  0  0  0  0
   19.5590   14.6896    4.6768 O   0  0  0  0  0
   20.6112   14.6095    2.5405 C   0  0  0  0  0
    4.1102   14.4858   -8.9218 H   0  0  0  0  0
    5.5637   15.4936   -9.0382 H   0  0  0  0  0
    4.0355   16.1979   -8.4738 H   0  0  0  0  0
    5.6102   14.0077   -7.0269 H   0  0  0  0  0
    4.0995   14.7233   -6.4580 H   0  0  0  0  0
    5.2408   16.9877   -6.4202 H   0  0  0  0  0
    6.7600   16.2052   -6.8420 H   0  0  0  0  0
    5.0932   15.6425   -4.3301 H   0  0  0  0  0
    6.4965   16.7010   -4.4077 H   0  0  0  0  0
    7.9354   14.7558   -5.0743 H   0  0  0  0  0
    6.5381   13.6833   -4.9457 H   0  0  0  0  0
    6.2608   14.3283   -2.5417 H   0  0  0  0  0
    7.6742   15.3776   -2.6631 H   0  0  0  0  0
    9.0988   13.4005   -3.2330 H   0  0  0  0  0
    7.6856   12.3474   -3.1268 H   0  0  0  0  0
    7.3723   13.0020   -0.7293 H   0  0  0  0  0
    8.7806   14.0609   -0.8309 H   0  0  0  0  0
   10.2166   12.0920   -1.3890 H   0  0  0  0  0
    8.8129   11.0275   -1.2674 H   0  0  0  0  0
    8.4914   11.7960    1.1271 H   0  0  0  0  0
    9.9777   12.7313    1.0033 H   0  0  0  0  0
    9.7446    9.6926    0.6592 H   0  0  0  0  0
   10.2573   10.5160    2.1287 H   0  0  0  0  0
   12.2060   11.4918    0.9336 H   0  0  0  0  0
   11.7296   10.6691   -0.5542 H   0  0  0  0  0
   11.8811    8.4556    0.6771 H   0  0  0  0  0
   12.5464    9.3133    2.0643 H   0  0  0  0  0
   13.7467    9.2425   -0.7552 H   0  0  0  0  0
   14.2761    8.2537    0.6014 H   0  0  0  0  0
   14.8935   10.3102    1.8831 H   0  0  0  0  0
   14.4091   11.3208    0.5441 H   0  0  0  0  0
   16.6602    9.2514    0.4986 H   0  0  0  0  0
   15.5632   11.1110   -1.6764 H   0  0  0  0  0
   16.0114    9.4004   -1.8466 H   0  0  0  0  0
   18.3406    9.9066   -1.5165 H   0  0  0  0  0
   17.8284   11.2822   -2.5057 H   0  0  0  0  0
   17.6196   12.7232   -0.5902 H   0  0  0  0  0
   20.0232   12.1043   -0.6633 H   0  0  0  0  0
   19.7305   10.6562    0.2952 H   0  0  0  0  0
   19.6138   12.3925    5.6459 H   0  0  0  0  0
   19.0251   10.9884    4.8205 H   0  0  0  0  0
   16.7505   11.4371    3.3604 H   0  0  0  0  0
   14.3766   11.8631    3.8255 H   0  0  0  0  0
   13.7322   13.0550    5.9077 H   0  0  0  0  0
   15.5122   13.7963    7.4802 H   0  0  0  0  0
   17.6074   14.3707    7.8704 H   0  0  0  0  0
   18.9699   13.8561    6.9002 H   0  0  0  0  0
   17.3406   12.0395    8.7895 H   0  0  0  0  0
   18.9505   12.6918    9.1417 H   0  0  0  0  0
   18.7313   11.5048    7.8423 H   0  0  0  0  0
   19.9407   14.9079    1.7322 H   0  0  0  0  0
   21.3742   13.9096    2.1815 H   0  0  0  0  0
   21.1378   15.4993    2.8988 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  5 48  1  0  0  0
  6  7  1  0  0  0
  6 49  1  0  0  0
  6 50  1  0  0  0
  7  8  1  0  0  0
  7 51  1  0  0  0
  7 52  1  0  0  0
  8  9  1  0  0  0
  8 53  1  0  0  0
  8 54  1  0  0  0
  9 10  1  0  0  0
  9 55  1  0  0  0
  9 56  1  0  0  0
 10 11  1  0  0  0
 10 57  1  0  0  0
 10 58  1  0  0  0
 11 12  1  0  0  0
 11 59  1  0  0  0
 11 60  1  0  0  0
 12 13  1  0  0  0
 12 61  1  0  0  0
 12 62  1  0  0  0
 13 14  1  0  0  0
 13 63  1  0  0  0
 13 64  1  0  0  0
 14 15  1  0  0  0
 14 65  1  0  0  0
 14 66  1  0  0  0
 15 16  1  0  0  0
 15 67  1  0  0  0
 15 68  1  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 16 69  1  0  0  0
 17 18  1  0  0  0
 17 70  1  0  0  0
 17 71  1  0  0  0
 18 19  1  0  0  0
 18 72  1  0  0  0
 18 73  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 74  1  0  0  0
 21 22  1  0  0  0
 21 75  1  0  0  0
 21 76  1  0  0  0
 22 23  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 35  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 77  1  0  0  0
 26 78  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 79  1  0  0  0
 29 30  2  0  0  0
 29 80  1  0  0  0
 30 31  1  0  0  0
 30 81  1  0  0  0
 31 32  2  0  0  0
 31 82  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 83  1  0  0  0
 33 84  1  0  0  0
 34 85  1  0  0  0
 34 86  1  0  0  0
 34 87  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 88  1  0  0  0
 37 89  1  0  0  0
 37 90  1  0  0  0
M  CHG  1  32   1
M  END

>  <Chemical Name>
CHEMBL421618

>  <PubChem CID>
14785946

>  <Formula>
C31H53N2O4+

>  <Molecular Weight>
517.775000

>  <IUPAC Name>
(5-pentadecyloxolan-2-yl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate

>  <XlogP>
9.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCCCCCCCCCC1CCC(O1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCC1CCC(O1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C

>  <InChI Std. ID>
InChI=1S/C31H53N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-29-22-23-30(37-29)26-36-31(35)33(27(3)34)25-28-20-18-19-24-32(28)5-2/h18-20,24,29-30H,4-17,21-23,25-26H2,1-3H3/q+1

>  <InChI Key>
BPKBBVZVTPPPBP-UHFFFAOYSA-N

