
 CHEMBL349327

 90 91  0  0  0  0  0  0  0  0999 V2000
   18.9175   10.0469   17.0864 C   0  0  0  0  0
   19.0941    9.3035   15.7720 C   0  0  0  0  0
   18.3029    9.9643   14.6436 C   0  0  0  0  0
   18.4704    9.2031   13.3274 C   0  0  0  0  0
   17.6984    9.8775   12.1924 C   0  0  0  0  0
   17.8346    9.0957   10.8846 C   0  0  0  0  0
   17.0961    9.7940    9.7418 C   0  0  0  0  0
   17.1774    8.9850    8.4461 C   0  0  0  0  0
   16.5057    9.7265    7.2894 C   0  0  0  0  0
   16.5103    8.8906    6.0083 C   0  0  0  0  0
   15.9744    9.6954    4.8234 C   0  0  0  0  0
   15.8839    8.8414    3.5578 C   0  0  0  0  0
   15.5831    9.7031    2.3335 C   0  0  0  0  0
   15.3745    8.8553    1.0794 C   0  0  0  0  0
   15.3726    9.6771   -0.0872 O   0  0  0  0  0
   16.5636   10.0503   -0.6563 C   0  0  0  0  0
   16.4760   10.9946   -1.7004 C   0  0  0  0  0
   17.6383   11.4266   -2.3466 C   0  0  0  0  0
   18.8872   10.9281   -1.9559 C   0  0  0  0  0
   18.9805   10.0203   -0.8982 C   0  0  0  0  0
   17.8195    9.5752   -0.2613 C   0  0  0  0  0
   20.1035   11.4822   -2.6001 C   0  0  0  0  0
   20.1093   12.6841   -2.8667 O   0  0  0  0  0
   21.2319   10.6746   -2.7985 N   0  0  0  0  0
   22.5185   11.3733   -2.8967 C   0  0  0  0  0
   23.3086   11.4280   -1.5913 C   0  0  0  0  0
   24.2122   10.3715   -1.3287 C   0  0  0  0  0
   24.9983   10.3561   -0.1861 C   0  0  0  0  0
   24.8985   11.4046    0.7041 C   0  0  0  0  0
   24.0169   12.4379    0.4344 C   0  0  0  0  0
   23.2308   12.4509   -0.6779 N   0  0  0  0  0
   22.3435   13.6412   -0.8360 C   0  0  0  0  0
   21.1510   13.5226    0.1089 C   0  0  0  0  0
   20.2356   14.7309    0.0059 C   0  0  0  0  0
   21.2603    9.3174   -3.1427 C   0  0  0  0  0
   22.2847    8.6480   -3.0047 O   0  0  0  0  0
   20.0150    8.6827   -3.7103 C   0  0  0  0  0
   15.2142   11.4283   -2.0199 O   0  0  0  0  0
   15.1005   12.6146   -2.7951 C   0  0  0  0  0
   19.4967    9.5605   17.8776 H   0  0  0  0  0
   17.8665   10.0575   17.3926 H   0  0  0  0  0
   19.2614   11.0826   17.0011 H   0  0  0  0  0
   18.7661    8.2653   15.8994 H   0  0  0  0  0
   20.1592    9.2780   15.5137 H   0  0  0  0  0
   18.6406   11.0000   14.5161 H   0  0  0  0  0
   17.2401   10.0019   14.9125 H   0  0  0  0  0
   18.1164    8.1726   13.4526 H   0  0  0  0  0
   19.5342    9.1502   13.0656 H   0  0  0  0  0
   18.0717   10.8993   12.0522 H   0  0  0  0  0
   16.6383    9.9550   12.4630 H   0  0  0  0  0
   17.4346    8.0835   11.0195 H   0  0  0  0  0
   18.8954    8.9927   10.6251 H   0  0  0  0  0
   17.5276   10.7899    9.5837 H   0  0  0  0  0
   16.0437    9.9377   10.0156 H   0  0  0  0  0
   16.6967    8.0101    8.5919 H   0  0  0  0  0
   18.2279    8.7938    8.1950 H   0  0  0  0  0
   17.0286   10.6748    7.1153 H   0  0  0  0  0
   15.4710    9.9731    7.5574 H   0  0  0  0  0
   15.9013    7.9907    6.1557 H   0  0  0  0  0
   17.5318    8.5578    5.7870 H   0  0  0  0  0
   16.6333   10.5544    4.6463 H   0  0  0  0  0
   14.9813   10.0954    5.0616 H   0  0  0  0  0
   15.1044    8.0807    3.6845 H   0  0  0  0  0
   16.8311    8.3117    3.3981 H   0  0  0  0  0
   16.3993   10.4193    2.1823 H   0  0  0  0  0
   14.6851   10.3106    2.5035 H   0  0  0  0  0
   14.3832    8.3897    1.1347 H   0  0  0  0  0
   16.0814    8.0234    0.9937 H   0  0  0  0  0
   17.5920   12.1498   -3.1558 H   0  0  0  0  0
   19.9403    9.6514   -0.5463 H   0  0  0  0  0
   17.9311    8.8640    0.5506 H   0  0  0  0  0
   22.3865   12.3806   -3.2994 H   0  0  0  0  0
   23.1366   10.8713   -3.6542 H   0  0  0  0  0
   24.3155    9.5463   -2.0348 H   0  0  0  0  0
   25.6880    9.5335   -0.0030 H   0  0  0  0  0
   25.5098   11.4216    1.6039 H   0  0  0  0  0
   23.9302   13.2792    1.1189 H   0  0  0  0  0
   22.0506   13.7630   -1.8754 H   0  0  0  0  0
   22.9518   14.5201   -0.5865 H   0  0  0  0  0
   21.4923   13.4304    1.1463 H   0  0  0  0  0
   20.5863   12.6113   -0.1035 H   0  0  0  0  0
   20.7637   15.6446    0.2978 H   0  0  0  0  0
   19.3746   14.6114    0.6711 H   0  0  0  0  0
   19.8621   14.8606   -1.0142 H   0  0  0  0  0
   19.3717    9.4127   -4.2045 H   0  0  0  0  0
   19.4723    8.1513   -2.9262 H   0  0  0  0  0
   20.3172    7.9572   -4.4732 H   0  0  0  0  0
   14.0472   12.9112   -2.8015 H   0  0  0  0  0
   15.4028   12.4328   -3.8311 H   0  0  0  0  0
   15.6746   13.4374   -2.3551 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4  5  1  0  0  0
  4 47  1  0  0  0
  4 48  1  0  0  0
  5  6  1  0  0  0
  5 49  1  0  0  0
  5 50  1  0  0  0
  6  7  1  0  0  0
  6 51  1  0  0  0
  6 52  1  0  0  0
  7  8  1  0  0  0
  7 53  1  0  0  0
  7 54  1  0  0  0
  8  9  1  0  0  0
  8 55  1  0  0  0
  8 56  1  0  0  0
  9 10  1  0  0  0
  9 57  1  0  0  0
  9 58  1  0  0  0
 10 11  1  0  0  0
 10 59  1  0  0  0
 10 60  1  0  0  0
 11 12  1  0  0  0
 11 61  1  0  0  0
 11 62  1  0  0  0
 12 13  1  0  0  0
 12 63  1  0  0  0
 12 64  1  0  0  0
 13 14  1  0  0  0
 13 65  1  0  0  0
 13 66  1  0  0  0
 14 15  1  0  0  0
 14 67  1  0  0  0
 14 68  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 19  2  0  0  0
 18 69  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 70  1  0  0  0
 21 71  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 35  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 72  1  0  0  0
 25 73  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 74  1  0  0  0
 28 29  2  0  0  0
 28 75  1  0  0  0
 29 30  1  0  0  0
 29 76  1  0  0  0
 30 31  2  0  0  0
 30 77  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 78  1  0  0  0
 32 79  1  0  0  0
 33 34  1  0  0  0
 33 80  1  0  0  0
 33 81  1  0  0  0
 34 82  1  0  0  0
 34 83  1  0  0  0
 34 84  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 85  1  0  0  0
 37 86  1  0  0  0
 37 87  1  0  0  0
 38 39  1  0  0  0
 39 88  1  0  0  0
 39 89  1  0  0  0
 39 90  1  0  0  0
M  CHG  1  31   1
M  END

>  <Chemical Name>
CHEMBL349327

>  <PubChem CID>
11765208

>  <Formula>
C33H51N2O4+

>  <Molecular Weight>
539.781000

>  <IUPAC Name>
N-acetyl-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide

>  <XlogP>
9.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCCCCCCCCOC1=C(C=C(C=C1)C(=O)N(CC2=CC=CC=[N+]2CCC)C(=O)C)OC

>  <Isomeric SMILES>
CCCCCCCCCCCCCCOC1=C(C=C(C=C1)C(=O)N(CC2=CC=CC=[N+]2CCC)C(=O)C)OC

>  <InChI Std. ID>
InChI=1S/C33H51N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-19-25-39-31-22-21-29(26-32(31)38-4)33(37)35(28(3)36)27-30-20-17-18-24-34(30)23-6-2/h17-18,20-22,24,26H,5-16,19,23,25,27H2,1-4H3/q+1

>  <InChI Key>
AXXUBLXBVOWOKQ-UHFFFAOYSA-N

