
 CHEMBL300186

 50 52  0  0  0  0  0  0  0  0999 V2000
    3.6082   -0.0545    4.4928 C   0  0  0  0  0
    4.4199    0.4254    3.3012 C   0  0  0  0  0
    3.5447    0.6266    2.0620 C   0  0  0  0  0
    4.3651    1.1400    0.9227 C   0  0  0  0  0
    4.6406    2.4121    0.7421 N   0  0  0  0  0
    5.5250    2.4777   -0.3176 C   0  0  0  0  0
    5.8577    1.1933   -0.7404 C   0  0  0  0  0
    4.9700    0.3716   -0.0535 N   0  0  0  0  0
    4.7547   -1.0580   -0.2732 C   0  0  0  0  0
    3.6701   -1.2993   -1.3008 C   0  0  0  0  0
    3.9745   -1.3050   -2.6661 C   0  0  0  0  0
    2.9667   -1.4015   -3.6285 C   0  0  0  0  0
    1.6173   -1.5215   -3.2651 C   0  0  0  0  0
    1.3225   -1.5970   -1.8954 C   0  0  0  0  0
    2.3308   -1.4738   -0.9272 C   0  0  0  0  0
    0.5696   -1.5452   -4.3087 C   0  0  0  0  0
    0.6991   -2.4572   -5.3799 C   0  0  0  0  0
   -0.2326   -2.5124   -6.4210 C   0  0  0  0  0
   -1.3349   -1.6669   -6.4128 C   0  0  0  0  0
   -1.5034   -0.7669   -5.3632 C   0  0  0  0  0
   -0.5561   -0.6910   -4.3252 C   0  0  0  0  0
   -0.8344    0.3316   -3.2925 C   0  0  0  0  0
   -1.9252    0.5571   -2.8007 O   0  0  0  0  0
    0.2397    1.0836   -3.0084 O   0  0  0  0  0
    6.8760    0.7708   -1.6585 C   0  0  0  0  0
    7.0055   -0.3165   -2.1985 O   0  0  0  0  0
    7.8327    1.7045   -1.8096 O   0  0  0  0  0
    5.9920    3.7505   -0.8620 C   0  0  0  0  0
    6.3405    3.9624   -2.0170 O   0  0  0  0  0
    5.9749    4.7770    0.0231 O   0  0  0  0  0
    4.2577   -0.1841    5.3644 H   0  0  0  0  0
    3.1292   -1.0152    4.2797 H   0  0  0  0  0
    2.8300    0.6694    4.7546 H   0  0  0  0  0
    5.2125   -0.3023    3.0879 H   0  0  0  0  0
    4.9190    1.3664    3.5651 H   0  0  0  0  0
    2.7604    1.3611    2.2842 H   0  0  0  0  0
    3.0299   -0.3027    1.8083 H   0  0  0  0  0
    4.4948   -1.5224    0.6836 H   0  0  0  0  0
    5.6996   -1.5195   -0.5731 H   0  0  0  0  0
    4.9994   -1.2108   -3.0122 H   0  0  0  0  0
    3.2504   -1.3489   -4.6783 H   0  0  0  0  0
    0.2935   -1.7223   -1.5630 H   0  0  0  0  0
    2.0440   -1.5008    0.1208 H   0  0  0  0  0
    1.5451   -3.1432   -5.4104 H   0  0  0  0  0
   -0.0926   -3.2179   -7.2366 H   0  0  0  0  0
   -2.0603   -1.7050   -7.2215 H   0  0  0  0  0
   -2.3684   -0.1057   -5.3609 H   0  0  0  0  0
   -0.0691    1.7203   -2.3320 H   0  0  0  0  0
    8.4494    1.3168   -2.4621 H   0  0  0  0  0
    6.2774    5.5356   -0.5118 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  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 42  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 48  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 49  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL300186

>  <PubChem CID>
10525501

>  <Formula>
C22H20N2O6

>  <Molecular Weight>
408.410000

>  <IUPAC Name>
1-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)C(=O)O)C(=O)O

>  <Isomeric SMILES>
CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)C(=O)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H20N2O6/c1-2-5-17-23-18(21(27)28)19(22(29)30)24(17)12-13-8-10-14(11-9-13)15-6-3-4-7-16(15)20(25)26/h3-4,6-11H,2,5,12H2,1H3,(H,25,26)(H,27,28)(H,29,30)

>  <InChI Key>
HFTHXQBUJNFWTN-UHFFFAOYSA-N

