
 CHEMBL337025

 77 82  0  0  0  0  0  0  0  0999 V2000
    3.5888   -0.8741    3.1727 C   0  0  0  0  0
    2.5723   -0.1045    2.3442 C   0  0  0  0  0
    3.2292    1.0309    1.5591 C   0  0  0  0  0
    2.2070    1.7694    0.6910 C   0  0  0  0  0
    2.8594    2.8503   -0.1072 C   0  0  0  0  0
    3.3936    2.6495   -1.2953 N   0  0  0  0  0
    4.0113    3.8189   -1.6335 C   0  0  0  0  0
    3.8454    4.7805   -0.6420 C   0  0  0  0  0
    3.0286    4.1652    0.2916 N   0  0  0  0  0
    2.5477    4.7662    1.5329 C   0  0  0  0  0
    1.0476    4.9574    1.5719 C   0  0  0  0  0
    0.2713    4.2821    2.5246 C   0  0  0  0  0
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    0.3922    5.8192    0.6833 C   0  0  0  0  0
   -3.2743    5.3400    1.6576 C   0  0  0  0  0
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   -5.3393    3.9981    1.4596 C   0  0  0  0  0
   -6.1114    5.1221    1.6932 C   0  0  0  0  0
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    5.2277    6.3322   -1.8775 C   0  0  0  0  0
    5.3694    5.3759   -2.8844 C   0  0  0  0  0
    4.7650    4.1167   -2.7752 C   0  0  0  0  0
    5.8426    7.6021   -1.9362 N   0  0  0  0  0
    6.4477    8.1952   -3.0279 C   0  0  0  0  0
    6.5233    7.7534   -4.1637 O   0  0  0  0  0
    6.9266    9.4484   -2.6789 N   0  0  0  0  0
    7.4980   10.3538   -3.6704 C   0  0  0  0  0
    7.2412   11.8094   -3.2607 C   0  0  0  0  0
    8.1022   12.2508   -2.0779 C   0  0  0  0  0
    9.5836   12.0069   -2.3436 C   0  0  0  0  0
    9.8601   10.5548   -2.7235 C   0  0  0  0  0
    8.9940   10.0958   -3.8971 C   0  0  0  0  0
    4.0930   -0.2164    3.8878 H   0  0  0  0  0
    4.3488   -1.3335    2.5326 H   0  0  0  0  0
    3.0928   -1.6714    3.7351 H   0  0  0  0  0
    1.8002    0.3023    3.0076 H   0  0  0  0  0
    2.0761   -0.7967    1.6542 H   0  0  0  0  0
    4.0287    0.6246    0.9259 H   0  0  0  0  0
    3.7064    1.7310    2.2561 H   0  0  0  0  0
    1.3944    2.1546    1.3068 H   0  0  0  0  0
    1.7465    1.0584   -0.0068 H   0  0  0  0  0
    3.0373    5.7353    1.6724 H   0  0  0  0  0
    2.8908    4.1199    2.3494 H   0  0  0  0  0
    0.7353    3.6006    3.2348 H   0  0  0  0  0
   -1.6879    3.8725    3.2968 H   0  0  0  0  0
   -1.4757    6.6142   -0.0191 H   0  0  0  0  0
    0.9556    6.3798   -0.0599 H   0  0  0  0  0
   -3.3683    3.2056    1.2468 H   0  0  0  0  0
   -5.8120    3.0331    1.2953 H   0  0  0  0  0
   -7.1959    5.0524    1.7132 H   0  0  0  0  0
   -6.1160    7.2193    2.0855 H   0  0  0  0  0
   -3.6203   10.7092    3.1672 H   0  0  0  0  0
    4.3325    6.7784    0.0573 H   0  0  0  0  0
    5.9638    5.5682   -3.7729 H   0  0  0  0  0
    4.8891    3.3709   -3.5524 H   0  0  0  0  0
    5.6733    8.2189   -1.1568 H   0  0  0  0  0
    7.2563    9.5390   -1.7288 H   0  0  0  0  0
    6.9730   10.1694   -4.6170 H   0  0  0  0  0
    6.1823   11.9516   -3.0116 H   0  0  0  0  0
    7.4563   12.4630   -4.1155 H   0  0  0  0  0
    7.9345   13.3156   -1.8810 H   0  0  0  0  0
    7.7982   11.7125   -1.1723 H   0  0  0  0  0
    9.9206   12.6665   -3.1529 H   0  0  0  0  0
   10.1659   12.2724   -1.4539 H   0  0  0  0  0
   10.9185   10.4432   -2.9856 H   0  0  0  0  0
    9.6789    9.9089   -1.8567 H   0  0  0  0  0
    9.3115   10.6412   -4.7957 H   0  0  0  0  0
    9.1788    9.0329   -4.0918 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
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  2  3  1  0  0  0
  2 45  1  0  0  0
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  3  4  1  0  0  0
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  4  5  1  0  0  0
  4 49  1  0  0  0
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  5  6  2  0  0  0
  5  9  1  0  0  0
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  7 31  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
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 11 12  2  0  0  0
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 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
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 41 77  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL337025

>  <PubChem CID>
10076199

>  <Formula>
C32H36N8O

>  <Molecular Weight>
548.695000

>  <IUPAC Name>
1-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-cyclohexylurea

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C=C(C=C2)NC(=O)NC6CCCCC6

>  <Isomeric SMILES>
CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C=C(C=C2)NC(=O)NC6CCCCC6

>  <InChI Std. ID>
InChI=1S/C32H36N8O/c1-2-3-13-30-35-28-19-18-25(34-32(41)33-24-9-5-4-6-10-24)20-29(28)40(30)21-22-14-16-23(17-15-22)26-11-7-8-12-27(26)31-36-38-39-37-31/h7-8,11-12,14-20,24H,2-6,9-10,13,21H2,1H3,(H2,33,34,41)(H,36,37,38,39)

>  <InChI Key>
BRTGYYMVGGPMTJ-UHFFFAOYSA-N

