
 CHEMBL160031

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.4875    2.5057    1.7805 C   0  0  0  0  0
    2.8536    3.1535    1.9361 C   0  0  0  0  0
    3.7016    2.9948    0.6736 C   0  0  0  0  0
    5.0764    3.6431    0.8507 C   0  0  0  0  0
    5.9070    3.5206   -0.3858 C   0  0  0  0  0
    5.6840    4.2021   -1.4949 N   0  0  0  0  0
    6.6560    3.8262   -2.3785 C   0  0  0  0  0
    7.5060    2.9185   -1.8010 C   0  0  0  0  0
    7.0078    2.7043   -0.5389 N   0  0  0  0  0
    7.5794    1.7676    0.4190 C   0  0  0  0  0
    7.0059    0.3835    0.2185 C   0  0  0  0  0
    5.9555   -0.0761    1.0383 C   0  0  0  0  0
    5.3343   -1.3055    0.7379 C   0  0  0  0  0
    5.7972   -2.0283   -0.3528 C   0  0  0  0  0
    6.8704   -1.6452   -1.1487 C   0  0  0  0  0
    7.4677   -0.4200   -0.8397 C   0  0  0  0  0
    5.0485   -3.1464   -0.5406 O   0  0  0  0  0
    4.1055   -3.1857    0.4519 C   0  0  0  0  0
    4.2681   -2.0790    1.2620 C   0  0  0  0  0
    3.2996   -1.5940    2.7978 Br  0  0  0  0  0
    3.1681   -4.3050    0.3704 C   0  0  0  0  0
    1.8052   -4.0645    0.6320 C   0  0  0  0  0
    0.8467   -5.0746    0.5040 C   0  0  0  0  0
    1.2261   -6.3469    0.0940 C   0  0  0  0  0
    2.5663   -6.6112   -0.1794 C   0  0  0  0  0
    3.5376   -5.6050   -0.0304 C   0  0  0  0  0
    4.9277   -6.0130   -0.3321 C   0  0  0  0  0
    5.2765   -6.7235   -1.2553 O   0  0  0  0  0
    5.7859   -5.6271    0.6286 O   0  0  0  0  0
    0.9002    2.6375    2.6947 H   0  0  0  0  0
    1.5816    1.4322    1.5889 H   0  0  0  0  0
    0.9313    2.9561    0.9522 H   0  0  0  0  0
    3.3698    2.7016    2.7911 H   0  0  0  0  0
    2.7217    4.2182    2.1626 H   0  0  0  0  0
    3.1800    3.4511   -0.1775 H   0  0  0  0  0
    3.8151    1.9305    0.4359 H   0  0  0  0  0
    5.5805    3.2161    1.7220 H   0  0  0  0  0
    4.9472    4.7114    1.0662 H   0  0  0  0  0
    6.6945    4.2312   -3.3812 H   0  0  0  0  0
    8.3787    2.4062   -2.1794 H   0  0  0  0  0
    7.4071    2.1398    1.4328 H   0  0  0  0  0
    8.6662    1.7571    0.2712 H   0  0  0  0  0
    5.5910    0.5257    1.8664 H   0  0  0  0  0
    7.1992   -2.2525   -1.9833 H   0  0  0  0  0
    8.2882   -0.0766   -1.4684 H   0  0  0  0  0
    1.4606   -3.0708    0.9099 H   0  0  0  0  0
   -0.1992   -4.8570    0.7086 H   0  0  0  0  0
    0.4806   -7.1301   -0.0196 H   0  0  0  0  0
    2.8589   -7.6073   -0.5071 H   0  0  0  0  0
    6.6523   -5.9570    0.3138 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  2  0  0  0
 13 19  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL160031

>  <PubChem CID>
15680836

>  <Formula>
C23H21BrN2O3

>  <Molecular Weight>
453.336000

>  <IUPAC Name>
2-[3-bromo-5-[(2-butylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC1=NC=CN1CC2=CC3=C(C=C2)OC(=C3Br)C4=CC=CC=C4C(=O)O

>  <Isomeric SMILES>
CCCCC1=NC=CN1CC2=CC3=C(C=C2)OC(=C3Br)C4=CC=CC=C4C(=O)O

>  <InChI Std. ID>
InChI=1S/C23H21BrN2O3/c1-2-3-8-20-25-11-12-26(20)14-15-9-10-19-18(13-15)21(24)22(29-19)16-6-4-5-7-17(16)23(27)28/h4-7,9-13H,2-3,8,14H2,1H3,(H,27,28)

>  <InChI Key>
AJAJODNYYIQAMB-UHFFFAOYSA-N

