
 CHEMBL417366

 51 53  0  0  0  0  0  0  0  0999 V2000
    3.5694    0.1796    4.4024 C   0  0  0  0  0
    4.3819    0.6137    3.1941 C   0  0  0  0  0
    3.5098    0.7660    1.9455 C   0  0  0  0  0
    4.3405    1.2087    0.7839 C   0  0  0  0  0
    4.5977    2.4679    0.5063 N   0  0  0  0  0
    5.5270    2.4580   -0.5051 C   0  0  0  0  0
    5.8574    1.1547   -0.8593 C   0  0  0  0  0
    4.9762    0.3761   -0.1168 N   0  0  0  0  0
    4.7370   -1.0580   -0.2680 C   0  0  0  0  0
    3.6575   -1.3236   -1.2959 C   0  0  0  0  0
    3.9605   -1.3285   -2.6628 C   0  0  0  0  0
    2.9518   -1.4498   -3.6225 C   0  0  0  0  0
    1.6067   -1.5893   -3.2509 C   0  0  0  0  0
    1.3139   -1.6563   -1.8805 C   0  0  0  0  0
    2.3221   -1.5154   -0.9166 C   0  0  0  0  0
    0.5514   -1.6436   -4.2827 C   0  0  0  0  0
    0.6350   -2.6278   -5.2909 C   0  0  0  0  0
   -0.3258   -2.7294   -6.3016 C   0  0  0  0  0
   -1.4069   -1.8561   -6.3250 C   0  0  0  0  0
   -1.5237   -0.8785   -5.3398 C   0  0  0  0  0
   -0.5481   -0.7573   -4.3336 C   0  0  0  0  0
   -0.7668    0.3393   -3.3654 C   0  0  0  0  0
   -1.8412    0.6455   -2.8800 O   0  0  0  0  0
    0.3419    1.0595   -3.1378 O   0  0  0  0  0
    6.8436    0.6734   -1.7877 C   0  0  0  0  0
    7.1198   -0.4865   -2.0538 O   0  0  0  0  0
    7.5319    1.6697   -2.3711 O   0  0  0  0  0
    6.0059    3.7584   -1.0604 C   0  0  0  0  0
    5.4425    4.0169   -2.3465 O   0  0  0  0  0
    4.2170    0.0927    5.2808 H   0  0  0  0  0
    3.0995   -0.7936    4.2295 H   0  0  0  0  0
    2.7845    0.9074    4.6303 H   0  0  0  0  0
    5.1759   -0.1211    3.0123 H   0  0  0  0  0
    4.8797    1.5650    3.4210 H   0  0  0  0  0
    2.7362    1.5219    2.1304 H   0  0  0  0  0
    2.9818   -0.1668    1.7355 H   0  0  0  0  0
    4.4568   -1.4680    0.7080 H   0  0  0  0  0
    5.6721   -1.5567   -0.5336 H   0  0  0  0  0
    4.9842   -1.2137   -3.0080 H   0  0  0  0  0
    3.2268   -1.4008   -4.6746 H   0  0  0  0  0
    0.2864   -1.7915   -1.5470 H   0  0  0  0  0
    2.0397   -1.5407    0.1328 H   0  0  0  0  0
    1.4623   -3.3367   -5.2904 H   0  0  0  0  0
   -0.2278   -3.4950   -7.0676 H   0  0  0  0  0
   -2.1567   -1.9335   -7.1084 H   0  0  0  0  0
   -2.3711   -0.1953   -5.3625 H   0  0  0  0  0
    0.0653    1.7477   -2.4983 H   0  0  0  0  0
    8.1461    1.2143   -2.9804 H   0  0  0  0  0
    7.0961    3.7902   -1.1366 H   0  0  0  0  0
    5.7069    4.5802   -0.4007 H   0  0  0  0  0
    4.4970    3.8015   -2.2604 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  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 37  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 47  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 48  1  0  0  0
 28 29  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
 29 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL417366

>  <PubChem CID>
10786794

>  <Formula>
C22H22N2O5

>  <Molecular Weight>
394.427000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C22H22N2O5/c1-2-5-19-23-18(13-25)20(22(28)29)24(19)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)21(26)27/h3-4,6-11,25H,2,5,12-13H2,1H3,(H,26,27)(H,28,29)

>  <InChI Key>
AWFAYNQXWUOZAC-UHFFFAOYSA-N

