
 CHEMBL340480

 92 93  0  0  0  0  0  0  0  0999 V2000
   10.5831   -6.0680   -6.3753 C   0  0  0  0  0
   10.5470   -5.0277   -5.2682 C   0  0  0  0  0
   11.4026   -3.8115   -5.6193 C   0  0  0  0  0
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   13.0006    0.7170   -4.0529 C   0  0  0  0  0
   12.9328    1.7131   -2.8998 C   0  0  0  0  0
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   14.8054    8.3012    0.1223 C   0  0  0  0  0
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   17.0380    9.5111   -0.0791 C   0  0  0  0  0
   17.5800   10.8289   -0.0867 O   0  0  0  0  0
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   18.8101   13.0668   -1.4849 C   0  0  0  0  0
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   13.9918    5.7499   -3.1104 H   0  0  0  0  0
   15.4327    5.0305   -2.3830 H   0  0  0  0  0
   14.5537    5.6098   -0.0998 H   0  0  0  0  0
   13.1352    6.3543   -0.8393 H   0  0  0  0  0
   14.6014    8.0028   -2.0111 H   0  0  0  0  0
   16.0246    7.2233   -1.3133 H   0  0  0  0  0
   15.1704    7.7459    0.9950 H   0  0  0  0  0
   13.7387    8.4916    0.2929 H   0  0  0  0  0
   15.2875   10.2322    0.9330 H   0  0  0  0  0
   15.1409   10.2257   -0.8078 H   0  0  0  0  0
   17.3136    9.0085   -1.0110 H   0  0  0  0  0
   17.4458    8.9498    0.7694 H   0  0  0  0  0
   19.2526   10.2758   -1.1672 H   0  0  0  0  0
   19.4648   10.3400    0.6008 H   0  0  0  0  0
   20.5640   12.2611   -0.5546 H   0  0  0  0  0
   17.7259   12.8986   -1.4885 H   0  0  0  0  0
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   18.2052   15.1283   -1.2793 H   0  0  0  0  0
   19.8723   12.9652    1.6474 H   0  0  0  0  0
   18.1525   12.9939    1.2011 H   0  0  0  0  0
   21.2098   14.5209   -1.4712 H   0  0  0  0  0
   20.5225   16.1170   -1.3367 H   0  0  0  0  0
   20.0498   15.2514   -5.4193 H   0  0  0  0  0
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   19.3058   19.3712   -4.4510 H   0  0  0  0  0
   20.8549   21.2559   -4.8023 H   0  0  0  0  0
   22.4397   21.1928   -6.7168 H   0  0  0  0  0
   22.4365   19.2131   -8.2297 H   0  0  0  0  0
   20.5146   16.2106   -7.7659 H   0  0  0  0  0
   22.0585   16.8659   -8.2821 H   0  0  0  0  0
   19.3477   17.8382   -9.3859 H   0  0  0  0  0
   20.3802   16.6348  -10.1927 H   0  0  0  0  0
   20.9486   18.2959   -9.9861 H   0  0  0  0  0
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M  CHG  1  35   1
M  END

>  <Chemical Name>
CHEMBL340480

>  <PubChem CID>
14786005

>  <Formula>
C31H55N2O4+

>  <Molecular Weight>
519.791000

>  <IUPAC Name>
[4-(hexadecoxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate

>  <XlogP>
8.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCOCC1CC(OC1)COC(=O)NCC2=CC=CC=[N+]2CC

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCOCC1CC(OC1)COC(=O)NCC2=CC=CC=[N+]2CC

>  <InChI Std. ID>
InChI=1S/C31H54N2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-22-35-25-28-23-30(36-26-28)27-37-31(34)32-24-29-20-17-18-21-33(29)4-2/h17-18,20-21,28,30H,3-16,19,22-27H2,1-2H3/p+1

>  <InChI Key>
AURHGHMHMUQEIH-UHFFFAOYSA-O

