
 CHEMBL155599

 54 57  0  0  0  0  0  0  0  0999 V2000
    5.1189    5.8163    4.0320 C   0  0  0  0  0
    4.6994    4.6096    3.2083 C   0  0  0  0  0
    5.3914    4.5939    1.8458 C   0  0  0  0  0
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    5.1840    4.0188   -1.3641 N   0  0  0  0  0
    6.1169    3.8540   -2.3521 C   0  0  0  0  0
    7.1932    3.1050   -1.9028 C   0  0  0  0  0
    6.8160    2.7188   -0.6175 N   0  0  0  0  0
    7.5311    1.7968    0.2680 C   0  0  0  0  0
    7.0310    0.3754    0.0992 C   0  0  0  0  0
    6.0772   -0.1514    0.9940 C   0  0  0  0  0
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    6.9077   -1.6741   -1.2474 C   0  0  0  0  0
    7.4625   -0.4149   -0.9801 C   0  0  0  0  0
    5.1671   -3.2451   -0.5439 O   0  0  0  0  0
    4.2860   -3.3078    0.5039 C   0  0  0  0  0
    4.4857   -2.2132    1.3213 C   0  0  0  0  0
    3.5945   -1.7640    2.9140 Br  0  0  0  0  0
    3.3218   -4.4054    0.4564 C   0  0  0  0  0
    1.9670   -4.1082    0.7096 C   0  0  0  0  0
    0.9751   -5.0897    0.6406 C   0  0  0  0  0
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    3.6493   -5.7306    0.1123 C   0  0  0  0  0
    5.0503   -6.1691   -0.1210 C   0  0  0  0  0
    5.9732   -5.8351    0.6055 O   0  0  0  0  0
    5.2493   -7.0115   -1.1830 N   0  0  0  0  0
    8.4263    2.7689   -2.5543 C   0  0  0  0  0
    9.3641    2.1342   -2.0960 O   0  0  0  0  0
    8.5114    3.2561   -3.8054 O   0  0  0  0  0
    5.8610    4.5769   -3.8770 Cl  0  0  0  0  0
    4.6181    5.8035    5.0050 H   0  0  0  0  0
    4.8519    6.7490    3.5247 H   0  0  0  0  0
    6.1997    5.8164    4.2057 H   0  0  0  0  0
    3.6115    4.6262    3.0741 H   0  0  0  0  0
    4.9446    3.6945    3.7600 H   0  0  0  0  0
    6.4796    4.5748    1.9865 H   0  0  0  0  0
    5.1599    5.5202    1.3042 H   0  0  0  0  0
    3.8691    3.4339    0.8480 H   0  0  0  0  0
    5.1323    2.4670    1.5724 H   0  0  0  0  0
    7.3910    2.1435    1.2980 H   0  0  0  0  0
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    5.7556    0.4097    1.8654 H   0  0  0  0  0
    7.2231   -2.2722   -2.0938 H   0  0  0  0  0
    8.2380   -0.0513   -1.6513 H   0  0  0  0  0
    1.6604   -3.0913    0.9478 H   0  0  0  0  0
   -0.0601   -4.8289    0.8481 H   0  0  0  0  0
    0.5448   -7.1618    0.2579 H   0  0  0  0  0
    2.8976   -7.7480   -0.1856 H   0  0  0  0  0
    4.5381   -7.2023   -1.8734 H   0  0  0  0  0
    6.2048   -7.2744   -1.3881 H   0  0  0  0  0
    9.3963    2.9788   -4.1165 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 35  1  0  0  0
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  2  3  1  0  0  0
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  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  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 33  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL155599

>  <PubChem CID>
44370385

>  <Formula>
C24H21BrClN3O4

>  <Molecular Weight>
530.803000

>  <IUPAC Name>
3-[[3-bromo-2-(2-carbamoylphenyl)-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC1=NC(=C(N1CC2=CC3=C(C=C2)OC(=C3Br)C4=CC=CC=C4C(=O)N)C(=O)O)Cl

>  <Isomeric SMILES>
CCCCC1=NC(=C(N1CC2=CC3=C(C=C2)OC(=C3Br)C4=CC=CC=C4C(=O)N)C(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C24H21BrClN3O4/c1-2-3-8-18-28-22(26)20(24(31)32)29(18)12-13-9-10-17-16(11-13)19(25)21(33-17)14-6-4-5-7-15(14)23(27)30/h4-7,9-11H,2-3,8,12H2,1H3,(H2,27,30)(H,31,32)

>  <InChI Key>
ANZBBDGMWLXNHM-UHFFFAOYSA-N

