
 CHEMBL48129

 86 88  0  0  0  0  0  0  0  0999 V2000
    0.9146   -0.2067    0.5106 C   0  0  0  0  0
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   13.0346    6.6564   -1.1919 H   0  0  0  0  0
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M  CHG  2  27  -1  36   1
M  END

>  <Chemical Name>
CHEMBL48129

>  <PubChem CID>
14992401

>  <Formula>
C32H46NO5PS

>  <Molecular Weight>
587.756000

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

>  <XlogP>
11.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCOC1=CC(=CC=C1)OP(=O)([O-])OC2=CC=CC(=C2)C[N+]3=CSC=C3

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCOC1=CC(=CC=C1)OP(=O)([O-])OC2=CC=CC(=C2)C[N+]3=CSC=C3

>  <InChI Std. ID>
InChI=1S/C32H46NO5PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-36-30-19-17-21-32(26-30)38-39(34,35)37-31-20-16-18-29(25-31)27-33-22-24-40-28-33/h16-22,24-26,28H,2-15,23,27H2,1H3

>  <InChI Key>
BDMQKAMNSQGYIN-UHFFFAOYSA-N

