
 CHEMBL314506

 92 95  0  0  0  0  0  0  0  0999 V2000
    4.2217   10.3227    4.7561 C   0  0  0  0  0
    3.7783    8.9520    4.2692 C   0  0  0  0  0
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    5.1696    3.0766   -0.0281 O   0  0  0  0  0
    3.4915   10.7285    5.4632 H   0  0  0  0  0
    4.3124   11.0250    3.9213 H   0  0  0  0  0
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    2.7994    9.0418    3.7843 H   0  0  0  0  0
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    3.3781    7.0752    2.2689 H   0  0  0  0  0
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    6.3201    6.2581    2.4030 H   0  0  0  0  0
    5.5466    7.0499    1.0211 H   0  0  0  0  0
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    7.9173    6.1809    0.8937 H   0  0  0  0  0
    8.3749    7.4969   -0.1325 H   0  0  0  0  0
    9.9715    6.5957   -2.3248 H   0  0  0  0  0
   12.1852    5.6477   -2.5963 H   0  0  0  0  0
   11.8721    3.7635    1.2604 H   0  0  0  0  0
    9.7130    4.8274    1.6046 H   0  0  0  0  0
   14.3867    5.7287    0.2096 H   0  0  0  0  0
   16.6757    4.8369    0.3072 H   0  0  0  0  0
   17.1804    2.5867   -0.6107 H   0  0  0  0  0
   15.4046    1.2779   -1.6988 H   0  0  0  0  0
   13.8047    0.3221   -3.5044 H   0  0  0  0  0
   13.0387    2.6952   -6.5384 H   0  0  0  0  0
   13.2159    4.0403   -3.8955 H   0  0  0  0  0
   12.5540    4.6970   -5.3799 H   0  0  0  0  0
   14.1055    5.5195   -7.1810 H   0  0  0  0  0
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   18.1606    6.2821   -5.9890 H   0  0  0  0  0
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   15.6249    3.9231   -3.4777 H   0  0  0  0  0
    8.4448    8.2578   -2.1054 H   0  0  0  0  0
    6.8372    8.7821   -2.5654 H   0  0  0  0  0
    7.1039    7.6446   -4.7957 H   0  0  0  0  0
    8.7121    7.1072   -4.3269 H   0  0  0  0  0
    7.8067   10.0248   -4.5845 H   0  0  0  0  0
    8.8393    9.1399   -5.7196 H   0  0  0  0  0
    9.4310    9.5065   -4.0895 H   0  0  0  0  0
    2.7720    5.6896   -1.4859 H   0  0  0  0  0
    1.9220    4.8779   -2.8142 H   0  0  0  0  0
    3.0610    6.1915   -3.1732 H   0  0  0  0  0
    8.4950    2.4088    0.8457 H   0  0  0  0  0
    5.7475    2.6165   -0.6681 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL314506

>  <PubChem CID>
44322202

>  <Formula>
C36H44N4O6S2

>  <Molecular Weight>
692.890000

>  <IUPAC Name>
2-[3-[[4-[2-(benzylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanyl-2-propylimidazol-4-yl]-2-hydroxyoctanoic acid

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCCCC(C1=C(N=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)NCC4=CC=CC=C4)CCC)SC)(C(=O)O)O

>  <Isomeric SMILES>
CCCCCCC(C1=C(N=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)NCC4=CC=CC=C4)CCC)SC)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C36H44N4O6S2/c1-4-6-7-13-23-36(44,34(41)42)32-33(47-3)38-31(14-5-2)40(32)25-27-19-21-28(22-20-27)29-17-11-12-18-30(29)48(45,46)39-35(43)37-24-26-15-9-8-10-16-26/h8-12,15-22,44H,4-7,13-14,23-25H2,1-3H3,(H,41,42)(H2,37,39,43)

>  <InChI Key>
BMYFJXHJGSAHDW-UHFFFAOYSA-N

