
 CHEMBL113714

 54 56  0  0  0  0  0  0  0  0999 V2000
    1.5390    2.9133    1.8886 C   0  0  0  0  0
    3.0062    2.8234    1.5007 C   0  0  0  0  0
    3.3972    1.3984    1.1010 C   0  0  0  0  0
    4.8555    1.2755    0.7782 C   0  0  0  0  0
    5.7291    2.2579    0.8305 N   0  0  0  0  0
    6.9492    1.6999    0.5295 C   0  0  0  0  0
    6.8413    0.3268    0.3624 C   0  0  0  0  0
    5.4712    0.1008    0.3752 N   0  0  0  0  0
    4.7656   -1.1055   -0.0517 C   0  0  0  0  0
    4.5687   -1.1226   -1.5522 C   0  0  0  0  0
    5.6177   -1.4573   -2.4134 C   0  0  0  0  0
    5.4693   -1.3552   -3.8017 C   0  0  0  0  0
    4.2575   -0.9544   -4.3920 C   0  0  0  0  0
    3.1898   -0.6947   -3.5185 C   0  0  0  0  0
    3.3454   -0.7564   -2.1247 C   0  0  0  0  0
    4.1332   -0.8441   -5.8709 C   0  0  0  0  0
    4.7251   -1.8442   -6.6789 C   0  0  0  0  0
    4.6661   -1.8114   -8.0765 C   0  0  0  0  0
    3.9904   -0.7844   -8.7190 C   0  0  0  0  0
    3.3843    0.2126   -7.9615 C   0  0  0  0  0
    3.4576    0.1948   -6.5530 C   0  0  0  0  0
    2.8613    1.3577   -5.8546 C   0  0  0  0  0
    3.3431    2.0073   -4.9515 O   0  0  0  0  0
    1.6379    1.6400   -6.3470 O   0  0  0  0  0
    7.9294   -0.5877    0.1716 C   0  0  0  0  0
    9.0927   -0.3202   -0.0856 O   0  0  0  0  0
    7.5750   -1.8721    0.3706 O   0  0  0  0  0
    8.1564    2.5908    0.4655 C   0  0  0  0  0
    8.4749    2.9956   -0.9688 C   0  0  0  0  0
    7.9306    3.7921    1.2158 O   0  0  0  0  0
    1.2792    3.9443    2.1487 H   0  0  0  0  0
    1.3243    2.2807    2.7558 H   0  0  0  0  0
    0.8935    2.5975    1.0631 H   0  0  0  0  0
    3.6187    3.1633    2.3450 H   0  0  0  0  0
    3.2007    3.5110    0.6683 H   0  0  0  0  0
    2.7999    1.0964    0.2353 H   0  0  0  0  0
    3.1611    0.7141    1.9251 H   0  0  0  0  0
    3.7994   -1.1383    0.4640 H   0  0  0  0  0
    5.3015   -1.9922    0.2905 H   0  0  0  0  0
    6.5783   -1.7794   -2.0233 H   0  0  0  0  0
    6.3364   -1.5777   -4.4213 H   0  0  0  0  0
    2.2143   -0.4116   -3.9076 H   0  0  0  0  0
    2.4951   -0.4959   -1.4987 H   0  0  0  0  0
    5.2482   -2.6811   -6.2180 H   0  0  0  0  0
    5.1502   -2.5925   -8.6581 H   0  0  0  0  0
    3.9406   -0.7537   -9.8043 H   0  0  0  0  0
    2.8667    1.0224   -8.4727 H   0  0  0  0  0
    1.3484    2.4163   -5.8232 H   0  0  0  0  0
    8.4282   -2.3459    0.2737 H   0  0  0  0  0
    9.0220    2.0955    0.9155 H   0  0  0  0  0
    7.6514    3.5732   -1.4059 H   0  0  0  0  0
    8.6558    2.1246   -1.6068 H   0  0  0  0  0
    9.3601    3.6399   -0.9978 H   0  0  0  0  0
    6.9542    3.8554    1.2714 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  1  0  0  0
 28 50  1  0  0  0
 29 51  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
 30 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL113714

>  <PubChem CID>
10573495

>  <Formula>
C23H24N2O5

>  <Molecular Weight>
408.454000

>  <IUPAC Name>
3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(1-hydroxyethyl)-2-propylimidazole-4-carboxylic acid

>  <XlogP>
3.4

>  <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)C(C)O

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

>  <InChI Std. ID>
InChI=1S/C23H24N2O5/c1-3-6-19-24-20(14(2)26)21(23(29)30)25(19)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)22(27)28/h4-5,7-12,14,26H,3,6,13H2,1-2H3,(H,27,28)(H,29,30)

>  <InChI Key>
AKBCFEJJFRYVQQ-UHFFFAOYSA-N

