
 CHEMBL288691

 54 57  0  0  0  0  0  0  0  0999 V2000
    1.0894   -0.1455    2.3851 C   0  0  0  0  0
    2.3480    0.6416    2.7090 C   0  0  0  0  0
    2.8017    1.4996    1.5261 C   0  0  0  0  0
    4.0736    2.2709    1.8751 C   0  0  0  0  0
    4.4913    3.2020    0.7826 C   0  0  0  0  0
    3.8414    4.3115    0.4847 N   0  0  0  0  0
    4.5997    4.9537   -0.4461 C   0  0  0  0  0
    5.7621    4.2608   -0.7040 C   0  0  0  0  0
    5.6263    3.0747   -0.0017 N   0  0  0  0  0
    6.5498    1.9406   -0.0306 C   0  0  0  0  0
    6.0958    0.8547   -0.9857 C   0  0  0  0  0
    5.6584   -0.4313   -0.5600 C   0  0  0  0  0
    5.5261   -1.0335    0.7201 C   0  0  0  0  0
    5.0051   -2.2889    0.5452 C   0  0  0  0  0
    4.8502   -2.5392   -0.8093 N   0  0  0  0  0
    5.2405   -1.3884   -1.5042 C   0  0  0  0  0
    5.2180   -1.0848   -2.8767 C   0  0  0  0  0
    5.6900    0.1544   -3.2971 C   0  0  0  0  0
    6.1209    1.0993   -2.3756 C   0  0  0  0  0
    4.2097   -3.7146   -1.3156 C   0  0  0  0  0
    3.0641   -4.1629   -0.6210 C   0  0  0  0  0
    2.3351   -5.2654   -1.0686 C   0  0  0  0  0
    2.7354   -5.9371   -2.2156 C   0  0  0  0  0
    3.8774   -5.5163   -2.8975 C   0  0  0  0  0
    4.6479   -4.4171   -2.4539 C   0  0  0  0  0
    5.9588   -4.1715   -3.1552 C   0  0  0  0  0
    5.9413   -4.2545   -4.4253 O   0  0  0  0  0
    6.9742   -3.9550   -2.4299 O   0  0  0  0  0
    6.9247    4.6598   -1.5254 C   0  0  0  0  0
    7.8177    5.3420   -0.6569 O   0  0  0  0  0
    0.7841   -0.7424    3.2506 H   0  0  0  0  0
    1.2582   -0.8262    1.5449 H   0  0  0  0  0
    0.2630    0.5244    2.1273 H   0  0  0  0  0
    3.1450   -0.0553    2.9930 H   0  0  0  0  0
    2.1546    1.2819    3.5782 H   0  0  0  0  0
    2.0005    2.1994    1.2560 H   0  0  0  0  0
    2.9756    0.8661    0.6484 H   0  0  0  0  0
    4.8715    1.5790    2.1521 H   0  0  0  0  0
    3.8870    2.8800    2.7699 H   0  0  0  0  0
    4.2959    5.9110   -0.8487 H   0  0  0  0  0
    6.6569    1.5677    0.9916 H   0  0  0  0  0
    7.5421    2.3039   -0.3177 H   0  0  0  0  0
    5.7771   -0.6004    1.6771 H   0  0  0  0  0
    4.7789   -3.0602    1.2675 H   0  0  0  0  0
    4.8826   -1.8071   -3.6152 H   0  0  0  0  0
    5.7298    0.3706   -4.3616 H   0  0  0  0  0
    6.4837    2.0449   -2.7628 H   0  0  0  0  0
    2.6998   -3.6300    0.2537 H   0  0  0  0  0
    1.4515   -5.5889   -0.5277 H   0  0  0  0  0
    2.1783   -6.7962   -2.5759 H   0  0  0  0  0
    4.2118   -6.0653   -3.7780 H   0  0  0  0  0
    6.6301    5.3396   -2.3311 H   0  0  0  0  0
    7.4615    3.8229   -1.9716 H   0  0  0  0  0
    7.2911    6.0095   -0.1839 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  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 19  1  0  0  0
 11 12  2  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  2  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 47  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
 24 51  1  0  0  0
 25 26  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 29 30  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
 30 54  1  0  0  0
M  CHG  1  28  -1
M  END

>  <Chemical Name>
CHEMBL288691

>  <PubChem CID>
91934748

>  <Formula>
C24H24N3O3-

>  <Molecular Weight>
402.474000

>  <IUPAC Name>
2-[4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoate

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC1=NC=C(N1CC2=C3C=CN(C3=CC=C2)C4=CC=CC=C4C(=O)[O-])CO

>  <Isomeric SMILES>
CCCCC1=NC=C(N1CC2=C3C=CN(C3=CC=C2)C4=CC=CC=C4C(=O)[O-])CO

>  <InChI Std. ID>
InChI=1S/C24H25N3O3/c1-2-3-11-23-25-14-18(16-28)27(23)15-17-7-6-10-21-19(17)12-13-26(21)22-9-5-4-8-20(22)24(29)30/h4-10,12-14,28H,2-3,11,15-16H2,1H3,(H,29,30)/p-1

>  <InChI Key>
AJYPLEHQCRHUIZ-UHFFFAOYSA-M

