
 CHEMBL439743

 57 59  0  0  0  0  0  0  0  0999 V2000
    1.7151    0.5676    3.2076 C   0  0  0  0  0
    3.1807    0.5997    2.8060 C   0  0  0  0  0
    3.3562    1.1194    1.3786 C   0  0  0  0  0
    4.8012    1.1416    0.9923 C   0  0  0  0  0
    5.5988    2.1758    1.1472 N   0  0  0  0  0
    6.8589    1.7405    0.7996 C   0  0  0  0  0
    6.8393    0.3958    0.4496 C   0  0  0  0  0
    5.4875    0.0843    0.4235 N   0  0  0  0  0
    4.8764   -1.1422   -0.0826 C   0  0  0  0  0
    3.9441   -0.9210   -1.2574 C   0  0  0  0  0
    2.9257   -1.8547   -1.4932 C   0  0  0  0  0
    2.0627   -1.7109   -2.5839 C   0  0  0  0  0
    2.1882   -0.6325   -3.4742 C   0  0  0  0  0
    3.2013    0.3049   -3.2271 C   0  0  0  0  0
    4.0831    0.1496   -2.1526 C   0  0  0  0  0
    1.2837   -0.5038   -4.6336 C   0  0  0  0  0
   -0.1090   -0.4705   -4.4066 C   0  0  0  0  0
   -1.0214   -0.3302   -5.4563 C   0  0  0  0  0
   -0.5648   -0.2082   -6.7635 C   0  0  0  0  0
    0.8040   -0.2301   -7.0205 C   0  0  0  0  0
    1.7259   -0.3907   -5.9708 C   0  0  0  0  0
    3.1500   -0.4163   -6.3723 C   0  0  0  0  0
    3.6560    0.2960   -7.2228 O   0  0  0  0  0
    3.8470   -1.3889   -5.7662 O   0  0  0  0  0
    7.9386   -0.5160    0.2348 C   0  0  0  0  0
    7.8427   -1.7213    0.0509 O   0  0  0  0  0
    9.1177    0.1359    0.4266 O   0  0  0  0  0
   10.2168   -0.6834    0.8461 C   0  0  0  0  0
   10.1252   -0.8694    2.3522 C   0  0  0  0  0
    8.0019    2.6980    0.9217 C   0  0  0  0  0
    7.5608    3.9849    1.3598 O   0  0  0  0  0
    1.6116    0.2113    4.2372 H   0  0  0  0  0
    1.1463   -0.1042    2.5567 H   0  0  0  0  0
    1.2698    1.5656    3.1461 H   0  0  0  0  0
    3.5997   -0.4098    2.8985 H   0  0  0  0  0
    3.7340    1.2361    3.5077 H   0  0  0  0  0
    2.9626    2.1412    1.3105 H   0  0  0  0  0
    2.7618    0.5172    0.6864 H   0  0  0  0  0
    4.3419   -1.5898    0.7632 H   0  0  0  0  0
    5.6460   -1.8425   -0.4035 H   0  0  0  0  0
    2.7985   -2.7123   -0.8351 H   0  0  0  0  0
    1.2953   -2.4657   -2.7470 H   0  0  0  0  0
    3.3264    1.1654   -3.8822 H   0  0  0  0  0
    4.8702    0.8911   -2.0272 H   0  0  0  0  0
   -0.4961   -0.5403   -3.3907 H   0  0  0  0  0
   -2.0885   -0.3079   -5.2481 H   0  0  0  0  0
   -1.2712   -0.0939   -7.5818 H   0  0  0  0  0
    1.1575   -0.1310   -8.0455 H   0  0  0  0  0
    4.7577   -1.2908   -6.1118 H   0  0  0  0  0
   11.1372   -0.1472    0.5947 H   0  0  0  0  0
   10.2385   -1.6433    0.3191 H   0  0  0  0  0
   10.0821    0.1037    2.8544 H   0  0  0  0  0
   10.9810   -1.4295    2.7359 H   0  0  0  0  0
    9.2069   -1.4007    2.6248 H   0  0  0  0  0
    8.4929    2.8260   -0.0478 H   0  0  0  0  0
    8.7346    2.3392    1.6499 H   0  0  0  0  0
    6.6013    3.8667    1.5233 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  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 30  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 39  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 49  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
 29 54  1  0  0  0
 30 31  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
 31 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL439743

>  <PubChem CID>
10502342

>  <Formula>
C24H26N2O5

>  <Molecular Weight>
422.481000

>  <IUPAC Name>
2-[4-[[5-ethoxycarbonyl-4-(hydroxymethyl)-2-propylimidazol-1-yl]methyl]phenyl]benzoic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C24H26N2O5/c1-3-7-21-25-20(15-27)22(24(30)31-4-2)26(21)14-16-10-12-17(13-11-16)18-8-5-6-9-19(18)23(28)29/h5-6,8-13,27H,3-4,7,14-15H2,1-2H3,(H,28,29)

>  <InChI Key>
ARYGHSNZESJNGL-UHFFFAOYSA-N

