
 CHEMBL307321

 92 96  0  0  0  0  0  0  0  0999 V2000
   11.2669    3.3914    6.2622 C   0  0  0  0  0
   11.7708    3.5153    4.8346 C   0  0  0  0  0
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   15.3028    7.3477    1.1667 S   0  0  0  0  0
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   11.8472   10.4867    2.5036 H   0  0  0  0  0
   10.0288    9.4233    1.1933 H   0  0  0  0  0
   10.4665    7.3857   -0.1087 H   0  0  0  0  0
   13.9473    6.7323   -1.9228 H   0  0  0  0  0
   14.4010    4.5209   -2.8927 H   0  0  0  0  0
   11.8988    2.6979    0.1272 H   0  0  0  0  0
   11.4483    4.8850    1.0651 H   0  0  0  0  0
   14.5929    1.8024   -1.4428 H   0  0  0  0  0
   13.9267    2.0979   -3.0177 H   0  0  0  0  0
   11.7637    2.1707   -5.2809 H   0  0  0  0  0
    8.8970   -0.1598   -2.6225 H   0  0  0  0  0
    9.0778   -1.1911   -1.2187 H   0  0  0  0  0
   11.6034   -2.7285   -2.1917 H   0  0  0  0  0
   10.8046   -3.8459   -3.2464 H   0  0  0  0  0
   10.6449   -4.6427   -1.0030 H   0  0  0  0  0
    9.9186   -3.1442   -0.3932 H   0  0  0  0  0
    6.9253   -3.9460   -2.8015 H   0  0  0  0  0
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    5.9156   -7.1118    1.9842 H   0  0  0  0  0
    4.8416   -5.9433    0.0544 H   0  0  0  0  0
   14.5650    0.6511    0.2225 H   0  0  0  0  0
   14.3192   -1.0699   -0.0344 H   0  0  0  0  0
   12.5080   -1.0056    1.7688 H   0  0  0  0  0
   12.8943    0.6937    2.0297 H   0  0  0  0  0
   14.8273   -1.6641    2.3671 H   0  0  0  0  0
   14.0731   -0.7296    3.6684 H   0  0  0  0  0
   15.2640    0.0395    2.6036 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL307321

>  <PubChem CID>
10394727

>  <Formula>
C36H44N6O5S

>  <Molecular Weight>
672.845000

>  <IUPAC Name>
3-[[4-[2-(hexanoylsulfamoyl)phenyl]phenyl]methyl]-2-propyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]imidazole-4-carboxylic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCCC(=O)NS(=O)(=O)C1=CC=CC=C1C2=CC=C(C=C2)CN3C(=NC(=C3C(=O)O)CN4CCN(CC4)C5=CC=CC=N5)CCC

>  <Isomeric SMILES>
CCCCCC(=O)NS(=O)(=O)C1=CC=CC=C1C2=CC=C(C=C2)CN3C(=NC(=C3C(=O)O)CN4CCN(CC4)C5=CC=CC=N5)CCC

>  <InChI Std. ID>
InChI=1S/C36H44N6O5S/c1-3-5-6-15-34(43)39-48(46,47)31-13-8-7-12-29(31)28-18-16-27(17-19-28)25-42-33(11-4-2)38-30(35(42)36(44)45)26-40-21-23-41(24-22-40)32-14-9-10-20-37-32/h7-10,12-14,16-20H,3-6,11,15,21-26H2,1-2H3,(H,39,43)(H,44,45)

>  <InChI Key>
FCVUJKNOEFEUJD-UHFFFAOYSA-N

