
 CHEMBL131722

 56 59  0  0  0  0  0  0  0  0999 V2000
    3.5903   -0.9269    2.9869 C   0  0  0  0  0
    3.8261   -0.4319    1.5692 C   0  0  0  0  0
    4.2290    1.0443    1.5379 C   0  0  0  0  0
    4.6210    1.4700    0.1199 C   0  0  0  0  0
    5.0467    2.9028    0.0498 C   0  0  0  0  0
    4.2266    3.9162    0.2545 N   0  0  0  0  0
    4.9524    5.0501    0.0083 C   0  0  0  0  0
    6.2492    4.7368   -0.3795 C   0  0  0  0  0
    6.3142    3.3599   -0.2707 N   0  0  0  0  0
    7.5367    2.5739   -0.4143 C   0  0  0  0  0
    8.2604    2.4874    0.9094 C   0  0  0  0  0
    7.8766    1.5384    1.8581 C   0  0  0  0  0
    8.3264    1.6309    3.1771 C   0  0  0  0  0
    9.2208    2.6372    3.5832 C   0  0  0  0  0
    9.7234    3.4826    2.5818 C   0  0  0  0  0
    9.2323    3.4275    1.2699 C   0  0  0  0  0
    9.5508    2.8082    5.0216 C   0  0  0  0  0
    9.8000    1.6619    5.8094 C   0  0  0  0  0
   10.0435    1.7425    7.1848 C   0  0  0  0  0
   10.0735    2.9798    7.8152 C   0  0  0  0  0
    9.8615    4.1355    7.0683 C   0  0  0  0  0
    9.5887    4.0531    5.6922 C   0  0  0  0  0
    9.3296    5.3554    5.0303 C   0  0  0  0  0
   10.0549    6.3320    5.0937 O   0  0  0  0  0
    8.1381    5.3726    4.4190 O   0  0  0  0  0
    7.1762    5.7199   -0.7486 C   0  0  0  0  0
    6.7583    7.0559   -0.6851 C   0  0  0  0  0
    5.4726    7.4041   -0.2527 C   0  0  0  0  0
    4.5551    6.3943    0.0827 C   0  0  0  0  0
    5.0469    8.8423   -0.1991 C   0  0  0  0  0
    3.2629   -1.9715    2.9722 H   0  0  0  0  0
    2.8198   -0.3350    3.4901 H   0  0  0  0  0
    4.5105   -0.8706    3.5777 H   0  0  0  0  0
    2.9127   -0.5744    0.9799 H   0  0  0  0  0
    4.6082   -1.0457    1.1071 H   0  0  0  0  0
    5.0580    1.2165    2.2318 H   0  0  0  0  0
    3.3960    1.6594    1.9009 H   0  0  0  0  0
    3.7525    1.3468   -0.5399 H   0  0  0  0  0
    5.3925    0.8009   -0.2699 H   0  0  0  0  0
    8.1625    3.0493   -1.1779 H   0  0  0  0  0
    7.2848    1.5815   -0.7980 H   0  0  0  0  0
    7.1660    0.7573    1.6051 H   0  0  0  0  0
    7.9135    0.9341    3.9038 H   0  0  0  0  0
   10.4615    4.2463    2.8216 H   0  0  0  0  0
    9.5816    4.1670    0.5533 H   0  0  0  0  0
    9.7982    0.6720    5.3526 H   0  0  0  0  0
   10.2046    0.8349    7.7610 H   0  0  0  0  0
   10.2569    3.0470    8.8853 H   0  0  0  0  0
    9.8863    5.1047    7.5628 H   0  0  0  0  0
    8.0644    6.2609    4.0203 H   0  0  0  0  0
    8.1790    5.4732   -1.0775 H   0  0  0  0  0
    7.4608    7.8354   -0.9761 H   0  0  0  0  0
    3.5437    6.6298    0.3964 H   0  0  0  0  0
    5.9134    9.5112   -0.1692 H   0  0  0  0  0
    4.4567    9.0344    0.7031 H   0  0  0  0  0
    4.4462    9.0890   -1.0799 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  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 29  1  0  0  0
  8 26  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 43  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  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 20  2  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 29 53  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL131722

>  <PubChem CID>
10250277

>  <Formula>
C26H26N2O2

>  <Molecular Weight>
398.506000

>  <IUPAC Name>
2-[4-[(2-butyl-5-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=CC(=C2)C

>  <Isomeric SMILES>
CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=CC(=C2)C

>  <InChI Std. ID>
InChI=1S/C26H26N2O2/c1-3-4-9-25-27-23-16-18(2)10-15-24(23)28(25)17-19-11-13-20(14-12-19)21-7-5-6-8-22(21)26(29)30/h5-8,10-16H,3-4,9,17H2,1-2H3,(H,29,30)

>  <InChI Key>
AXEWSQIQLGMTAD-UHFFFAOYSA-N

