
 CHEMBL76525

 69 71  0  0  0  0  0  0  0  0999 V2000
    4.7398    6.6116   -3.9408 C   0  0  0  0  0
    4.8544    5.3403   -3.1108 C   0  0  0  0  0
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    7.7760    2.0066    0.1395 C   0  0  0  0  0
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    6.9417   -4.6757    1.7198 S   0  0  0  0  0
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    5.5803   -7.5308    3.8985 O   0  0  0  0  0
    7.1628   -7.7693    2.2794 N   0  0  0  0  0
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    8.2416   -9.8723    1.5364 C   0  0  0  0  0
    8.3537  -11.3635    1.8235 C   0  0  0  0  0
   10.8442    2.1056   -0.2918 C   0  0  0  0  0
   10.6666    1.5133    0.7602 O   0  0  0  0  0
   12.0942    2.4752   -0.6302 O   0  0  0  0  0
   11.4288    3.2944   -3.4849 S   0  0  0  0  0
   11.4612    1.7289   -4.3798 C   0  0  0  0  0
    3.7000    6.9518   -3.9754 H   0  0  0  0  0
    5.0753    6.4415   -4.9692 H   0  0  0  0  0
    5.3457    7.4170   -3.5126 H   0  0  0  0  0
    4.2133    4.5662   -3.5474 H   0  0  0  0  0
    4.4850    5.5392   -2.0984 H   0  0  0  0  0
    6.9322    5.6342   -2.6205 H   0  0  0  0  0
    6.6637    4.6732   -4.0713 H   0  0  0  0  0
    5.8705    2.7497   -2.6851 H   0  0  0  0  0
    6.0200    3.7423   -1.2289 H   0  0  0  0  0
    6.9678    2.7098    0.3659 H   0  0  0  0  0
    8.4376    2.0664    1.0062 H   0  0  0  0  0
    9.1297   -0.4115    0.2351 H   0  0  0  0  0
    8.2480   -2.6565   -0.0253 H   0  0  0  0  0
    4.2721   -1.0227   -0.4156 H   0  0  0  0  0
    5.1756    1.2268   -0.2776 H   0  0  0  0  0
    4.4319   -2.6863   -2.1284 H   0  0  0  0  0
    3.3410   -4.7963   -2.6634 H   0  0  0  0  0
    3.8735   -6.8464   -1.3724 H   0  0  0  0  0
    5.4751   -6.7474    0.4597 H   0  0  0  0  0
    5.5972   -5.1807    3.4557 H   0  0  0  0  0
    7.8870   -7.2463    1.7907 H   0  0  0  0  0
    6.3823   -9.6559    2.6177 H   0  0  0  0  0
    7.8161   -9.2498    3.5687 H   0  0  0  0  0
    9.2433   -9.4261    1.5335 H   0  0  0  0  0
    7.8257   -9.7278    0.5322 H   0  0  0  0  0
    8.7932  -11.5434    2.8098 H   0  0  0  0  0
    8.9876  -11.8507    1.0757 H   0  0  0  0  0
    7.3698  -11.8437    1.7957 H   0  0  0  0  0
   12.6460    2.1687    0.1166 H   0  0  0  0  0
   12.3035    1.7288   -5.0769 H   0  0  0  0  0
   10.5383    1.5873   -4.9488 H   0  0  0  0  0
   11.5881    0.8950   -3.6837 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
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  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
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 22 23  1  0  0  0
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 23 25  2  0  0  0
 23 24  2  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
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 31 32  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
 32 65  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 66  1  0  0  0
 36 37  1  0  0  0
 37 67  1  0  0  0
 37 68  1  0  0  0
 37 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL76525

>  <PubChem CID>
9809280

>  <Formula>
C26H32N4O5S2

>  <Molecular Weight>
544.685000

>  <IUPAC Name>
2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C26H32N4O5S2/c1-4-6-11-22-28-24(36-3)23(25(31)32)30(22)17-18-12-14-19(15-13-18)20-9-7-8-10-21(20)37(34,35)29-26(33)27-16-5-2/h7-10,12-15H,4-6,11,16-17H2,1-3H3,(H,31,32)(H2,27,29,33)

>  <InChI Key>
DKCCTYVLJMSFOG-UHFFFAOYSA-N

