
 CHEMBL313005

 82 84  0  0  0  0  0  0  0  0999 V2000
    6.8753    3.9869    5.9045 C   0  0  0  0  0
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    3.5058    0.9125   -3.8697 H   0  0  0  0  0
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    7.6533    5.0085   -3.5774 H   0  0  0  0  0
    6.7230    5.8187   -2.3225 H   0  0  0  0  0
   11.6151    3.1609   -1.8724 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL313005

>  <PubChem CID>
44321626

>  <Formula>
C30H40N4O6S2

>  <Molecular Weight>
616.792000

>  <IUPAC Name>
ethyl 2-[2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazol-4-yl]-2-hydroxypropanoate

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)NCCC)C(C)(C(=O)OCC)O)SC

>  <Isomeric SMILES>
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)NCCC)C(C)(C(=O)OCC)O)SC

>  <InChI Std. ID>
InChI=1S/C30H40N4O6S2/c1-6-9-14-25-32-27(41-5)26(30(4,37)28(35)40-8-3)34(25)20-21-15-17-22(18-16-21)23-12-10-11-13-24(23)42(38,39)33-29(36)31-19-7-2/h10-13,15-18,37H,6-9,14,19-20H2,1-5H3,(H2,31,33,36)

>  <InChI Key>
AJAKYPNJLRSACU-UHFFFAOYSA-N

