
 CHEMBL47192

 74 76  0  0  0  0  0  0  0  0999 V2000
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    9.0967   16.8960    2.0720 N   0  0  0  0  0
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    2.8630    1.2193    0.3471 H   0  0  0  0  0
    2.9394    1.1672   -1.4154 H   0  0  0  0  0
    5.2841    0.3027   -1.2959 H   0  0  0  0  0
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    7.2312    1.9254   -1.2708 H   0  0  0  0  0
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   11.4977   10.4415    1.5331 H   0  0  0  0  0
   13.4548    9.9774    5.3304 H   0  0  0  0  0
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    9.0808   16.2571    4.1202 H   0  0  0  0  0
    9.5336   20.1946    1.8377 H   0  0  0  0  0
    9.2535   18.0472    0.2478 H   0  0  0  0  0
  1  2  1  0  0  0
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M  CHG  2  23  -1  32   1
M  END

>  <Chemical Name>
CHEMBL47192

>  <PubChem CID>
15719134

>  <Formula>
C28H38NO5PS

>  <Molecular Weight>
531.648000

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

>  <XlogP>
8.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCCCCCOC1=CC(=CC=C1)OP(=O)([O-])OC2=CC=CC(=C2)C[N+]3=CSC=C3

>  <Isomeric SMILES>
CCCCCCCCCCCCOC1=CC(=CC=C1)OP(=O)([O-])OC2=CC=CC(=C2)C[N+]3=CSC=C3

>  <InChI Std. ID>
InChI=1S/C28H38NO5PS/c1-2-3-4-5-6-7-8-9-10-11-19-32-26-15-13-17-28(22-26)34-35(30,31)33-27-16-12-14-25(21-27)23-29-18-20-36-24-29/h12-18,20-22,24H,2-11,19,23H2,1H3

>  <InChI Key>
AUYJSBJHTMWMOW-UHFFFAOYSA-N

