
 CHEMBL50092

 48 50  0  0  0  0  0  0  0  0999 V2000
    4.4232    2.8018    3.0899 C   0  0  0  0  0
    3.5494    1.6938    2.5203 C   0  0  0  0  0
    3.1249    2.0149    1.1249 C   0  0  0  0  0
    2.0446    2.7037    0.8316 N   0  0  0  0  0
    2.0731    2.9083   -0.5254 C   0  0  0  0  0
    3.2011    2.3247   -1.0916 C   0  0  0  0  0
    3.8084    1.6680   -0.0256 N   0  0  0  0  0
    4.9844    0.8002   -0.0840 C   0  0  0  0  0
    4.6061   -0.6618   -0.1851 C   0  0  0  0  0
    4.0695   -1.1854   -1.3673 C   0  0  0  0  0
    3.6558   -2.5189   -1.4402 C   0  0  0  0  0
    3.7735   -3.3799   -0.3393 C   0  0  0  0  0
    4.3673   -2.8701    0.8249 C   0  0  0  0  0
    4.7735   -1.5304    0.9028 C   0  0  0  0  0
    3.2769   -4.7683   -0.4221 C   0  0  0  0  0
    3.7834   -5.6075   -1.4381 C   0  0  0  0  0
    3.3527   -6.9318   -1.5814 C   0  0  0  0  0
    2.4119   -7.4567   -0.7035 C   0  0  0  0  0
    1.9006   -6.6566    0.3160 C   0  0  0  0  0
    2.3145   -5.3191    0.4530 C   0  0  0  0  0
    1.6745   -4.5675    1.5562 C   0  0  0  0  0
    1.4235   -5.0172    2.6613 O   0  0  0  0  0
    1.2838   -3.3376    1.1922 O   0  0  0  0  0
    3.6558    2.3407   -2.4559 C   0  0  0  0  0
    4.6123    1.7509   -2.9360 O   0  0  0  0  0
    2.9122    3.1462   -3.2352 O   0  0  0  0  0
    0.9419    3.6402   -1.1687 C   0  0  0  0  0
    0.0767    2.7459   -1.8687 O   0  0  0  0  0
    4.7140    2.5676    4.1185 H   0  0  0  0  0
    3.8911    3.7597    3.0974 H   0  0  0  0  0
    5.3361    2.9329    2.4987 H   0  0  0  0  0
    2.6551    1.5888    3.1463 H   0  0  0  0  0
    4.0758    0.7393    2.5761 H   0  0  0  0  0
    5.5813    0.9895    0.8152 H   0  0  0  0  0
    5.6198    1.0980   -0.9209 H   0  0  0  0  0
    3.9502   -0.5627   -2.2499 H   0  0  0  0  0
    3.2123   -2.8758   -2.3683 H   0  0  0  0  0
    4.5026   -3.5102    1.6948 H   0  0  0  0  0
    5.2122   -1.1773    1.8333 H   0  0  0  0  0
    4.5327   -5.2312   -2.1321 H   0  0  0  0  0
    3.7576   -7.5503   -2.3791 H   0  0  0  0  0
    2.0752   -8.4845   -0.8115 H   0  0  0  0  0
    1.1628   -7.0722    1.0007 H   0  0  0  0  0
    0.8649   -2.9608    1.9925 H   0  0  0  0  0
    3.3054    3.0489   -4.1250 H   0  0  0  0  0
    1.2951    4.4088   -1.8611 H   0  0  0  0  0
    0.3421    4.1496   -0.4062 H   0  0  0  0  0
   -0.0623    1.9977   -1.2607 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  7  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 39  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 44  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 45  1  0  0  0
 27 28  1  0  0  0
 27 46  1  0  0  0
 27 47  1  0  0  0
 28 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL50092

>  <PubChem CID>
44296547

>  <Formula>
C21H20N2O5

>  <Molecular Weight>
380.400000

>  <IUPAC Name>
3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethyl-5-(hydroxymethyl)imidazole-4-carboxylic acid

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)C(=O)O)CO

>  <Isomeric SMILES>
CCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)C(=O)O)CO

>  <InChI Std. ID>
InChI=1S/C21H20N2O5/c1-2-18-22-17(12-24)19(21(27)28)23(18)11-13-7-9-14(10-8-13)15-5-3-4-6-16(15)20(25)26/h3-10,24H,2,11-12H2,1H3,(H,25,26)(H,27,28)

>  <InChI Key>
DPYIHPFQKVJHHG-UHFFFAOYSA-N

