
 CHEMBL1092798

 56 58  0  0  0  0  0  0  0  0999 V2000
    3.4910   -1.4703    2.2057 C   0  0  0  0  0
    3.0039   -0.0372    2.0645 C   0  0  0  0  0
    4.0244    0.8326    1.3301 C   0  0  0  0  0
    3.5251    2.2711    1.1894 C   0  0  0  0  0
    4.5138    3.1299    0.4855 C   0  0  0  0  0
    4.6561    3.4813   -0.8380 C   0  0  0  0  0
    5.7111    4.3393   -1.0062 N   0  0  0  0  0
    6.2175    4.5282    0.1948 C   0  0  0  0  0
    5.5340    3.7840    1.1277 N   0  0  0  0  0
    7.3747    5.4372    0.5416 C   0  0  0  0  0
    6.9812    6.3340    1.7417 C   0  0  0  0  0
    7.7532    7.6404    1.8548 C   0  0  0  0  0
    8.6407    4.5744    0.7609 C   0  0  0  0  0
    9.9429    5.3364    0.7066 C   0  0  0  0  0
   10.6012    5.7013    1.8800 C   0  0  0  0  0
   11.7477    6.4998    1.8294 C   0  0  0  0  0
   12.3052    6.9183    0.6064 C   0  0  0  0  0
   11.6800    6.4703   -0.5680 C   0  0  0  0  0
   10.5029    5.7096   -0.5214 C   0  0  0  0  0
   13.5064    7.7884    0.5923 C   0  0  0  0  0
   14.5874    7.4618    1.4435 C   0  0  0  0  0
   15.7463    8.2399    1.5110 C   0  0  0  0  0
   15.8736    9.3658    0.7088 C   0  0  0  0  0
   14.8398    9.7097   -0.1582 C   0  0  0  0  0
   13.6594    8.9433   -0.2117 C   0  0  0  0  0
   12.6352    9.4438   -1.1543 C   0  0  0  0  0
   12.8527    9.8375   -2.2855 O   0  0  0  0  0
   11.4179    9.5307   -0.5961 O   0  0  0  0  0
    2.7460   -2.0735    2.7340 H   0  0  0  0  0
    4.4264   -1.5126    2.7728 H   0  0  0  0  0
    3.6624   -1.9248    1.2247 H   0  0  0  0  0
    2.8110    0.3763    3.0613 H   0  0  0  0  0
    2.0514   -0.0332    1.5217 H   0  0  0  0  0
    4.2228    0.4093    0.3371 H   0  0  0  0  0
    4.9771    0.8198    1.8748 H   0  0  0  0  0
    3.3139    2.6912    2.1808 H   0  0  0  0  0
    2.5778    2.2820    0.6363 H   0  0  0  0  0
    4.0475    3.1710   -1.6777 H   0  0  0  0  0
    5.7278    3.7591    2.1192 H   0  0  0  0  0
    7.5306    6.0849   -0.3321 H   0  0  0  0  0
    7.0676    5.7772    2.6833 H   0  0  0  0  0
    5.9216    6.6092    1.6472 H   0  0  0  0  0
    8.7509    7.4916    2.2662 H   0  0  0  0  0
    7.2331    8.3181    2.5405 H   0  0  0  0  0
    7.8411    8.1423    0.8870 H   0  0  0  0  0
    8.6920    3.7881   -0.0065 H   0  0  0  0  0
    8.5670    4.0326    1.7137 H   0  0  0  0  0
   10.2024    5.4136    2.8499 H   0  0  0  0  0
   12.1916    6.8172    2.7709 H   0  0  0  0  0
   12.0890    6.7260   -1.5434 H   0  0  0  0  0
   10.0242    5.4177   -1.4542 H   0  0  0  0  0
   14.5347    6.5725    2.0717 H   0  0  0  0  0
   16.5489    7.9593    2.1887 H   0  0  0  0  0
   16.7735    9.9730    0.7551 H   0  0  0  0  0
   14.9455   10.5912   -0.7890 H   0  0  0  0  0
   10.8473    9.8754   -1.3138 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  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 39  1  0  0  0
 10 13  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 17  2  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 50  1  0  0  0
 19 51  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 22 23  2  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1092798

>  <PubChem CID>
46881920

>  <Formula>
C24H28N2O2

>  <Molecular Weight>
376.500000

>  <IUPAC Name>
2-[4-[2-(5-butyl-1H-imidazol-2-yl)butyl]phenyl]benzoic acid

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCC1=CN=C(N1)C(CC)CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O

>  <Isomeric SMILES>
CCCCC1=CN=C(N1)C(CC)CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O

>  <InChI Std. ID>
InChI=1S/C24H28N2O2/c1-3-5-8-20-16-25-23(26-20)18(4-2)15-17-11-13-19(14-12-17)21-9-6-7-10-22(21)24(27)28/h6-7,9-14,16,18H,3-5,8,15H2,1-2H3,(H,25,26)(H,27,28)

>  <InChI Key>
BIFZJMFGTPUNRY-UHFFFAOYSA-N

