
 CHEMBL157123

 85 85  0  0  0  0  0  0  0  0999 V2000
    0.9824   -0.0887    3.9519 C   0  0  0  0  0
    2.4742   -0.1198    3.6312 C   0  0  0  0  0
    2.9509    1.2338    3.0938 C   0  0  0  0  0
    4.4511    1.2071    2.7753 C   0  0  0  0  0
    4.9233    2.5771    2.2760 C   0  0  0  0  0
    6.4257    2.5763    1.9676 C   0  0  0  0  0
    6.8820    3.9713    1.5239 C   0  0  0  0  0
    8.3839    4.0045    1.2197 C   0  0  0  0  0
    8.8209    5.4206    0.8222 C   0  0  0  0  0
   10.3180    5.4717    0.5022 C   0  0  0  0  0
   10.7572    6.8978    0.1422 C   0  0  0  0  0
   12.2515    6.9324   -0.1924 C   0  0  0  0  0
   12.7425    8.3583   -0.4759 C   0  0  0  0  0
   14.2465    8.3334   -0.7956 C   0  0  0  0  0
   14.7817    9.6029   -0.9413 O   0  0  0  0  0
   15.0855   10.4665    0.0710 C   0  0  0  0  0
   15.7253   11.6765   -0.2459 C   0  0  0  0  0
   16.0844   12.5694    0.7893 C   0  0  0  0  0
   15.8177   12.2617    2.1370 C   0  0  0  0  0
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   14.7932   10.1749    1.4181 C   0  0  0  0  0
   16.1832   13.2487    3.2131 C   0  0  0  0  0
   16.2317   14.4211    2.8706 O   0  0  0  0  0
   16.3501   12.9320    4.5581 N   0  0  0  0  0
   16.2065   14.0152    5.5570 C   0  0  0  0  0
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   13.7453   14.7006    5.8220 N   0  0  0  0  0
   13.7503   15.5596    4.6289 C   0  0  0  0  0
   16.7593   11.6830    5.0212 C   0  0  0  0  0
   16.7593   11.4571    6.2213 O   0  0  0  0  0
   17.3897   10.6071    4.1579 C   0  0  0  0  0
   15.9902   11.9479   -1.5533 O   0  0  0  0  0
   16.6269   13.0800   -2.0210 C   0  0  0  0  0
    1.1168   -1.2995   -2.5262 I   0  0  0  0  0
    0.6648   -1.0774    4.3446 H   0  0  0  0  0
    0.3952    0.1361    3.0361 H   0  0  0  0  0
    0.7683    0.6842    4.7209 H   0  0  0  0  0
    2.6638   -0.9121    2.8748 H   0  0  0  0  0
    3.0341   -0.3698    4.5589 H   0  0  0  0  0
    2.7530    2.0168    3.8592 H   0  0  0  0  0
    2.3839    1.4858    2.1702 H   0  0  0  0  0
    4.6517    0.4370    1.9980 H   0  0  0  0  0
    5.0159    0.9422    3.6964 H   0  0  0  0  0
    4.7149    3.3361    3.0622 H   0  0  0  0  0
    4.3599    2.8514    1.3565 H   0  0  0  0  0
    6.6396    1.8373    1.1641 H   0  0  0  0  0
    6.9882    2.2843    2.8818 H   0  0  0  0  0
    6.6613    4.6969    2.3379 H   0  0  0  0  0
    6.3181    4.2726    0.6136 H   0  0  0  0  0
    8.6079    3.2966    0.3914 H   0  0  0  0  0
    8.9508    3.6885    2.1234 H   0  0  0  0  0
    8.6021    6.1160    1.6627 H   0  0  0  0  0
    8.2469    5.7480   -0.0724 H   0  0  0  0  0
   10.5335    4.7893   -0.3491 H   0  0  0  0  0
   10.8944    5.1282    1.3902 H   0  0  0  0  0
   10.5567    7.5660    1.0091 H   0  0  0  0  0
   10.1772    7.2629   -0.7336 H   0  0  0  0  0
   12.4455    6.2853   -1.0760 H   0  0  0  0  0
   12.8212    6.5313    0.6757 H   0  0  0  0  0
   12.5342    8.9809    0.4165 H   0  0  0  0  0
   12.1910    8.8006   -1.3341 H   0  0  0  0  0
   14.3798    7.7859   -1.7533 H   0  0  0  0  0
   14.8234    7.7795   -0.0228 H   0  0  0  0  0
   16.5827   13.4995    0.5520 H   0  0  0  0  0
   14.8572   10.8228    3.4442 H   0  0  0  0  0
   14.2998    9.2583    1.7023 H   0  0  0  0  0
   16.4557   15.0198    5.1658 H   0  0  0  0  0
   17.0293   13.9404    6.3037 H   0  0  0  0  0
   15.5906   12.7138    7.8695 H   0  0  0  0  0
   13.4562   12.6149    9.0645 H   0  0  0  0  0
   11.4953   13.8495    8.2004 H   0  0  0  0  0
   11.6935   15.1853    6.1516 H   0  0  0  0  0
   13.0157   15.1805    3.8872 H   0  0  0  0  0
   13.4655   16.5944    4.9185 H   0  0  0  0  0
   14.7191   15.6463    4.1348 H   0  0  0  0  0
   17.6063   10.8995    3.1170 H   0  0  0  0  0
   16.7884    9.6745    4.1941 H   0  0  0  0  0
   18.3899   10.3727    4.5798 H   0  0  0  0  0
   16.6973   13.0255   -3.1266 H   0  0  0  0  0
   17.6556   13.1420   -1.6057 H   0  0  0  0  0
   16.0480   13.9890   -1.7504 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
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  1 41  1  0  0  0
  2  3  1  0  0  0
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  2 43  1  0  0  0
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  4 47  1  0  0  0
  5  6  1  0  0  0
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  7  8  1  0  0  0
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 37 84  1  0  0  0
 37 85  1  0  0  0
M  CHG  2  31   1  38  -1
M  END

>  <Chemical Name>
CHEMBL157123

>  <PubChem CID>
10100640

>  <Formula>
C31H47IN2O4

>  <Molecular Weight>
638.631000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C31H47N2O4.HI/c1-5-6-7-8-9-10-11-12-13-14-15-18-23-37-29-21-20-27(24-30(29)36-4)31(35)33(26(2)34)25-28-19-16-17-22-32(28)3;/h16-17,19-22,24H,5-15,18,23,25H2,1-4H3;1H/q+1;/p-1

>  <InChI Key>
HBRDSTOKHFRMHL-UHFFFAOYSA-M

