
 CHEMBL409900

 45 48  0  0  0  0  0  0  0  0999 V2000
    5.8343   -1.5107   -1.4451 C   0  0  0  0  0
    4.7782   -0.4538   -1.2283 C   0  0  0  0  0
    3.5820   -0.7494   -1.2691 O   0  0  0  0  0
    5.2617    0.9002   -1.0129 C   0  0  0  0  0
    6.5446    1.2190   -1.0593 N   0  0  0  0  0
    6.6110    2.5589   -0.7808 C   0  0  0  0  0
    5.3452    3.0909   -0.5777 C   0  0  0  0  0
    4.4972    2.0194   -0.7528 N   0  0  0  0  0
    3.0433    2.0841   -0.7323 C   0  0  0  0  0
    2.4428    1.6671    0.5938 C   0  0  0  0  0
    3.1223    1.3223    1.5608 O   0  0  0  0  0
    0.9520    1.7162    0.7338 C   0  0  0  0  0
    0.1150    2.1603   -0.3003 C   0  0  0  0  0
   -1.2714    2.2085   -0.1156 C   0  0  0  0  0
   -1.8255    1.8113    1.0994 C   0  0  0  0  0
   -1.0071    1.3661    2.1343 C   0  0  0  0  0
    0.3787    1.3197    1.9516 C   0  0  0  0  0
   -3.6984    1.8796    1.3418 Br  0  0  0  0  0
    5.1371    4.4443   -0.2667 C   0  0  0  0  0
    6.2575    5.2945   -0.1422 C   0  0  0  0  0
    7.5367    4.7468   -0.3595 C   0  0  0  0  0
    7.7289    3.3942   -0.6846 C   0  0  0  0  0
    6.0881    6.7236    0.2209 C   0  0  0  0  0
    6.9079    7.7256   -0.3301 C   0  0  0  0  0
    6.7587    9.0704    0.0265 C   0  0  0  0  0
    5.7741    9.4469    0.9341 C   0  0  0  0  0
    4.9432    8.4794    1.4888 C   0  0  0  0  0
    5.1041    7.1341    1.1404 C   0  0  0  0  0
    5.3605   -2.4949   -1.5065 H   0  0  0  0  0
    6.5387   -1.5201   -0.6087 H   0  0  0  0  0
    6.3642   -1.3185   -2.3822 H   0  0  0  0  0
    2.6683    1.4568   -1.5454 H   0  0  0  0  0
    2.7611    3.1197   -0.9461 H   0  0  0  0  0
    0.5044    2.4772   -1.2631 H   0  0  0  0  0
   -1.9092    2.5565   -0.9253 H   0  0  0  0  0
   -1.4330    1.0533    3.0846 H   0  0  0  0  0
    1.0087    0.9708    2.7689 H   0  0  0  0  0
    4.1329    4.8274   -0.1184 H   0  0  0  0  0
    8.4237    5.3693   -0.2565 H   0  0  0  0  0
    8.7241    2.9939   -0.8435 H   0  0  0  0  0
    7.6768    7.4711   -1.0564 H   0  0  0  0  0
    7.4136    9.8214   -0.4077 H   0  0  0  0  0
    5.6568   10.4912    1.2109 H   0  0  0  0  0
    4.1737    8.7662    2.2008 H   0  0  0  0  0
    4.4550    6.4023    1.6167 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6 22  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
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 14 35  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL409900

>  <PubChem CID>
44454617

>  <Formula>
C23H17BrN2O2

>  <Molecular Weight>
433.305000

>  <IUPAC Name>
2-(2-acetyl-6-phenylbenzimidazol-1-yl)-1-(4-bromophenyl)ethanone

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(=O)C1=NC2=C(N1CC(=O)C3=CC=C(C=C3)Br)C=C(C=C2)C4=CC=CC=C4

>  <Isomeric SMILES>
CC(=O)C1=NC2=C(N1CC(=O)C3=CC=C(C=C3)Br)C=C(C=C2)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C23H17BrN2O2/c1-15(27)23-25-20-12-9-18(16-5-3-2-4-6-16)13-21(20)26(23)14-22(28)17-7-10-19(24)11-8-17/h2-13H,14H2,1H3

>  <InChI Key>
AITVVSIIENKKOA-UHFFFAOYSA-N

