
 CHEMBL291177

 80 82  0  0  0  0  0  0  0  0999 V2000
    0.7529    0.0593    0.3090 C   0  0  0  0  0
    2.2730    0.0426    0.2947 C   0  0  0  0  0
    2.8488    1.4560    0.2104 C   0  0  0  0  0
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   16.5636   19.5631    0.2282 C   0  0  0  0  0
   17.5864   20.9279    0.4124 S   0  0  0  0  0
   18.2060   20.7480   -1.1802 C   0  0  0  0  0
   17.6115   19.6736   -1.8007 C   0  0  0  0  0
    0.3633   -0.9615    0.3722 H   0  0  0  0  0
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    0.3746    0.6212    1.1689 H   0  0  0  0  0
    2.6179   -0.5519   -0.5594 H   0  0  0  0  0
    2.6355   -0.4532    1.2027 H   0  0  0  0  0
    2.5023    2.0454    1.0680 H   0  0  0  0  0
    2.4759    1.9518   -0.6942 H   0  0  0  0  0
    4.7232    0.8517   -0.6764 H   0  0  0  0  0
    4.7515    0.9271    1.0868 H   0  0  0  0  0
    4.6196    3.4229    0.9896 H   0  0  0  0  0
    4.5744    3.3571   -0.7734 H   0  0  0  0  0
    6.8210    2.2583   -0.7990 H   0  0  0  0  0
    6.8689    2.3015    0.9653 H   0  0  0  0  0
    6.7370    4.7953    0.9191 H   0  0  0  0  0
    6.6612    4.7672   -0.8436 H   0  0  0  0  0
    8.9123    3.6844   -0.9350 H   0  0  0  0  0
    8.9916    3.6838    0.8289 H   0  0  0  0  0
    8.8396    6.1737    0.8511 H   0  0  0  0  0
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   10.9882    5.1594   -1.0880 H   0  0  0  0  0
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   13.0371    6.7117   -1.2296 H   0  0  0  0  0
   13.1956    6.5227    0.5194 H   0  0  0  0  0
   12.9344    8.9884    0.8210 H   0  0  0  0  0
   12.7559    9.2069   -0.9045 H   0  0  0  0  0
   15.0168    8.3765   -1.3334 H   0  0  0  0  0
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   14.9909   12.5336    0.2650 H   0  0  0  0  0
   15.3008   12.3500    4.5429 H   0  0  0  0  0
   15.5599    9.8978    4.4220 H   0  0  0  0  0
   15.5367    8.7444    2.2620 H   0  0  0  0  0
   18.8287   13.6815    0.3203 H   0  0  0  0  0
   19.0347   14.3839   -2.0493 H   0  0  0  0  0
   17.7125   16.2853   -2.9112 H   0  0  0  0  0
   15.8632   16.6977    0.9458 H   0  0  0  0  0
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   15.7951   17.9090   -2.5104 H   0  0  0  0  0
   15.9169   19.1831    1.0127 H   0  0  0  0  0
   18.9622   21.4199   -1.5654 H   0  0  0  0  0
   17.8223   19.3268   -2.8054 H   0  0  0  0  0
  1  2  1  0  0  0
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 27 32  1  0  0  0
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 31 32  2  0  0  0
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 38 80  1  0  0  0
M  CHG  2  25  -1  34   1
M  END

>  <Chemical Name>
CHEMBL291177

>  <PubChem CID>
14992405

>  <Formula>
C30H42NO5PS

>  <Molecular Weight>
559.702000

>  <IUPAC Name>
(3-tetradecoxyphenyl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate

>  <XlogP>
9.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCCCCCCCOC1=CC(=CC=C1)OP(=O)([O-])OC2=CC=CC(=C2)C[N+]3=CSC=C3

>  <Isomeric SMILES>
CCCCCCCCCCCCCCOC1=CC(=CC=C1)OP(=O)([O-])OC2=CC=CC(=C2)C[N+]3=CSC=C3

>  <InChI Std. ID>
InChI=1S/C30H42NO5PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-34-28-17-15-19-30(24-28)36-37(32,33)35-29-18-14-16-27(23-29)25-31-20-22-38-26-31/h14-20,22-24,26H,2-13,21,25H2,1H3

>  <InChI Key>
APKUXWDMTISSKI-UHFFFAOYSA-N

