
 CHEMBL127010

 92 92  0  0  0  0  0  0  0  0999 V2000
    2.9064   -2.4653    0.9572 C   0  0  0  0  0
    4.3172   -2.2052    0.4386 C   0  0  0  0  0
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   13.9445    5.8854   -1.7618 H   0  0  0  0  0
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   14.3570    7.4219    0.8816 H   0  0  0  0  0
   13.7057    8.1103   -0.6711 H   0  0  0  0  0
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   16.5230    6.9393   -0.2638 H   0  0  0  0  0
   16.7426    9.7577   -2.0242 H   0  0  0  0  0
   18.0451    8.8979   -1.0758 H   0  0  0  0  0
   16.7027   11.5918   -0.3481 H   0  0  0  0  0
   19.1098   10.1209    0.8295 H   0  0  0  0  0
   17.6553   10.5895    1.7820 H   0  0  0  0  0
   19.8053   12.2342    1.6016 H   0  0  0  0  0
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   14.4664   12.2951    5.9174 H   0  0  0  0  0
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   12.8528    8.3279    2.5889 H   0  0  0  0  0
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   14.8375   10.9588    1.2752 H   0  0  0  0  0
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   13.6548    9.6957    0.8464 H   0  0  0  0  0
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   19.1354   12.2938    6.1197 H   0  0  0  0  0
   18.6988   13.5439    4.9164 H   0  0  0  0  0
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M  CHG  2  33   1  39  -1
M  END

>  <Chemical Name>
CHEMBL127010

>  <PubChem CID>
14785970

>  <Formula>
C31H53IN2O5

>  <Molecular Weight>
660.678000

>  <IUPAC Name>
[4-(tetradecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCCCCCCCOCC1CC(OC1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C.[I-]

>  <Isomeric SMILES>
CCCCCCCCCCCCCCOCC1CC(OC1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C.[I-]

>  <InChI Std. ID>
InChI=1S/C31H53N2O5.HI/c1-4-6-7-8-9-10-11-12-13-14-15-18-21-36-24-28-22-30(37-25-28)26-38-31(35)33(27(3)34)23-29-19-16-17-20-32(29)5-2;/h16-17,19-20,28,30H,4-15,18,21-26H2,1-3H3;1H/q+1;/p-1

>  <InChI Key>
DHCGCWNKLPPOPH-UHFFFAOYSA-M

