
 2-(6-Bromanyl-1,3-Benzodioxol-5-Yl)-~{n}-(4-Cyanophenyl)-1-[(1~{s})-1-Cyclohexylethyl]benzimidazole-5-Carboxamide

 65 70  0  0  0  0  0  0  0  0999 V2000
    2.4980   -0.8777   -1.0595 C   0  0  0  0  0
    1.9317   -0.0124    0.0849 C   0  0  0  0  0
    2.1926   -0.6727    1.4936 C   0  0  0  0  0
    1.6460    0.1145    2.7055 C   0  0  0  0  0
    0.1808   -0.1481    3.0716 C   0  0  0  0  0
   -0.1961   -1.6198    3.0932 C   0  0  0  0  0
    0.2375   -2.3090    1.8078 C   0  0  0  0  0
    1.7391   -2.1495    1.6026 C   0  0  0  0  0
    2.4428    1.3678   -0.0925 N   0  0  0  0  0
    3.7827    1.7514   -0.0039 C   0  0  0  0  0
    3.8088    3.0286   -0.5472 C   0  0  0  0  0
    5.0024    3.7461   -0.6693 C   0  0  0  0  0
    6.1740    3.2001   -0.1444 C   0  0  0  0  0
    6.1530    1.9025    0.3850 C   0  0  0  0  0
    4.9671    1.1446    0.4437 C   0  0  0  0  0
    7.4453    3.9902   -0.1085 C   0  0  0  0  0
    8.5088    3.3865   -0.0712 O   0  0  0  0  0
    7.2742    5.3667   -0.0710 N   0  0  0  0  0
    8.2630    6.3645    0.0364 C   0  0  0  0  0
    9.6311    6.1083    0.1142 C   0  0  0  0  0
   10.5410    7.1617    0.2763 C   0  0  0  0  0
   10.0865    8.4838    0.3519 C   0  0  0  0  0
    8.7229    8.7471    0.2476 C   0  0  0  0  0
    7.8172    7.6928    0.0894 C   0  0  0  0  0
   11.0173    9.5548    0.5489 C   0  0  0  0  0
   11.7663   10.4372    0.7179 N   0  0  0  0  0
    2.5726    3.4456   -0.8973 N   0  0  0  0  0
    1.7335    2.4713   -0.6064 C   0  0  0  0  0
    0.2767    2.6667   -0.7591 C   0  0  0  0  0
   -0.5677    2.1998    0.2520 C   0  0  0  0  0
   -1.9253    2.4125    0.1743 C   0  0  0  0  0
   -2.4767    3.1581   -0.8311 C   0  0  0  0  0
   -1.6949    3.7141   -1.8169 C   0  0  0  0  0
   -0.3112    3.4498   -1.7920 C   0  0  0  0  0
    0.6826    4.2107   -3.2308 Br  0  0  0  0  0
   -3.8243    3.2751   -0.7080 O   0  0  0  0  0
   -4.0656    2.4249    0.4338 C   0  0  0  0  0
   -2.8514    1.9545    1.0558 O   0  0  0  0  0
    2.4538   -0.3529   -2.0202 H   0  0  0  0  0
    1.9282   -1.8044   -1.1790 H   0  0  0  0  0
    3.5441   -1.1488   -0.8777 H   0  0  0  0  0
    0.8519    0.0313   -0.0729 H   0  0  0  0  0
    3.2778   -0.7058    1.6266 H   0  0  0  0  0
    1.8145    1.1896    2.5826 H   0  0  0  0  0
    2.2466   -0.1784    3.5786 H   0  0  0  0  0
   -0.0338    0.3037    4.0471 H   0  0  0  0  0
   -0.4919    0.3331    2.3662 H   0  0  0  0  0
    0.2685   -2.1075    3.9579 H   0  0  0  0  0
   -1.2813   -1.7163    3.2175 H   0  0  0  0  0
   -0.0169   -3.3734    1.8677 H   0  0  0  0  0
   -0.3098   -1.8968    0.9519 H   0  0  0  0  0
    2.2486   -2.6009    2.4659 H   0  0  0  0  0
    2.0611   -2.7405    0.7416 H   0  0  0  0  0
    4.9617    4.7112   -1.1591 H   0  0  0  0  0
    7.0746    1.4675    0.7716 H   0  0  0  0  0
    4.9992    0.1411    0.8484 H   0  0  0  0  0
    6.3257    5.7122   -0.0338 H   0  0  0  0  0
   10.0223    5.0962    0.0694 H   0  0  0  0  0
   11.6030    6.9346    0.3513 H   0  0  0  0  0
    8.3510    9.7697    0.2967 H   0  0  0  0  0
    6.7571    7.9292    0.0179 H   0  0  0  0  0
   -0.1540    1.7156    1.1161 H   0  0  0  0  0
   -2.1447    4.3352   -2.5831 H   0  0  0  0  0
   -4.6487    1.5563    0.1037 H   0  0  0  0  0
   -4.6480    2.9792    1.1775 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  6 49  1  0  0  0
  7  8  1  0  0  0
  7 50  1  0  0  0
  7 51  1  0  0  0
  8 52  1  0  0  0
  8 53  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
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 32 33  1  0  0  0
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 33 63  1  0  0  0
 34 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 64  1  0  0  0
 37 65  1  0  0  0
M  END

>  <Chemical Name>
2-(6-Bromanyl-1,3-Benzodioxol-5-Yl)-~{n}-(4-Cyanophenyl)-1-[(1~{s})-1-Cyclohexylethyl]benzimidazole-5-Carboxamide

>  <PubChem CID>
126961335

>  <Formula>
C30H27BrN4O3

>  <Molecular Weight>
571.475000

>  <IUPAC Name>
2-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-cyanophenyl)-1-[(1S)-1-cyclohexylethyl]benzimidazole-5-carboxamide

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C1CCCCC1)N2C3=C(C=C(C=C3)C(=O)NC4=CC=C(C=C4)C#N)N=C2C5=CC6=C(C=C5Br)OCO6

>  <Isomeric SMILES>
C[C@@H](C1CCCCC1)N2C3=C(C=C(C=C3)C(=O)NC4=CC=C(C=C4)C#N)N=C2C5=CC6=C(C=C5Br)OCO6

>  <InChI Std. ID>
InChI=1S/C30H27BrN4O3/c1-18(20-5-3-2-4-6-20)35-26-12-9-21(30(36)33-22-10-7-19(16-32)8-11-22)13-25(26)34-29(35)23-14-27-28(15-24(23)31)38-17-37-27/h7-15,18,20H,2-6,17H2,1H3,(H,33,36)/t18-/m0/s1

>  <InChI Key>
FJAOGFGHTPYADT-SFHVURJKSA-N

