
 CHEMBL1079696

 59 61  0  0  0  0  0  0  0  0999 V2000
    3.7083   -1.7910    1.3044 C   0  0  0  0  0
    3.3477   -0.3436    1.5971 C   0  0  0  0  0
    4.2701    0.6267    0.8587 C   0  0  0  0  0
    3.9029    2.0787    1.1682 C   0  0  0  0  0
    4.7820    3.0361    0.4474 C   0  0  0  0  0
    4.6104    3.7416   -0.7221 C   0  0  0  0  0
    5.6987    4.5312   -0.9802 N   0  0  0  0  0
    6.5445    4.3143    0.0059 C   0  0  0  0  0
    6.0254    3.4044    0.8957 N   0  0  0  0  0
    7.9120    4.9436    0.1537 C   0  0  0  0  0
    8.0055    5.6403    1.5419 C   0  0  0  0  0
    8.9574    6.8131    1.6314 C   0  0  0  0  0
    8.8785    7.8713    0.7220 C   0  0  0  0  0
    9.7968    8.9232    0.7728 C   0  0  0  0  0
   10.8031    8.9724    1.7531 C   0  0  0  0  0
   10.8230    7.9473    2.7106 C   0  0  0  0  0
    9.9174    6.8808    2.6500 C   0  0  0  0  0
   11.7863   10.0772    1.7574 C   0  0  0  0  0
   11.3095   11.4065    1.7102 C   0  0  0  0  0
   12.1757   12.5038    1.6966 C   0  0  0  0  0
   13.5500   12.3047    1.7463 C   0  0  0  0  0
   14.0547   11.0080    1.8096 C   0  0  0  0  0
   13.1879    9.8988    1.8020 C   0  0  0  0  0
   13.8553    8.5787    1.8448 C   0  0  0  0  0
   14.8048    8.2895    2.5503 O   0  0  0  0  0
   13.3727    7.7269    0.9258 O   0  0  0  0  0
    9.0288    3.8900   -0.1307 C   0  0  0  0  0
    8.9005    3.3101   -1.5508 C   0  0  0  0  0
   10.4454    4.4512    0.0243 C   0  0  0  0  0
    3.0340   -2.4652    1.8420 H   0  0  0  0  0
    4.7326   -2.0118    1.6211 H   0  0  0  0  0
    3.6241   -2.0080    0.2349 H   0  0  0  0  0
    3.4120   -0.1690    2.6775 H   0  0  0  0  0
    2.3072   -0.1657    1.3012 H   0  0  0  0  0
    4.2040    0.4474   -0.2221 H   0  0  0  0  0
    5.3116    0.4353    1.1471 H   0  0  0  0  0
    3.9724    2.2597    2.2480 H   0  0  0  0  0
    2.8591    2.2638    0.8853 H   0  0  0  0  0
    3.7586    3.7266   -1.3899 H   0  0  0  0  0
    6.4822    3.0694    1.7324 H   0  0  0  0  0
    7.9761    5.7054   -0.6342 H   0  0  0  0  0
    8.2639    4.8896    2.3009 H   0  0  0  0  0
    7.0204    6.0306    1.8353 H   0  0  0  0  0
    8.1119    7.8849   -0.0506 H   0  0  0  0  0
    9.7277    9.7045    0.0182 H   0  0  0  0  0
   11.5604    7.9584    3.5118 H   0  0  0  0  0
    9.9863    6.0920    3.3956 H   0  0  0  0  0
   10.2371   11.5986    1.6895 H   0  0  0  0  0
   11.7722   13.5121    1.6505 H   0  0  0  0  0
   14.2269   13.1549    1.7359 H   0  0  0  0  0
   15.1324   10.8571    1.8505 H   0  0  0  0  0
   13.9014    6.9126    1.0464 H   0  0  0  0  0
    8.9244    3.0557    0.5756 H   0  0  0  0  0
    8.9468    4.1022   -2.3062 H   0  0  0  0  0
    7.9599    2.7665   -1.6826 H   0  0  0  0  0
    9.7090    2.6003   -1.7572 H   0  0  0  0  0
   10.5769    5.3710   -0.5551 H   0  0  0  0  0
   11.1936    3.7298   -0.3229 H   0  0  0  0  0
   10.6774    4.6552    1.0721 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  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 40  1  0  0  0
 10 27  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 22 23  2  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 52  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 29 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1079696

>  <PubChem CID>
46882057

>  <Formula>
C25H30N2O2

>  <Molecular Weight>
390.527000

>  <IUPAC Name>
2-[4-[2-(5-butyl-1H-imidazol-2-yl)-3-methylbutyl]phenyl]benzoic acid

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C25H30N2O2/c1-4-5-8-20-16-26-24(27-20)23(17(2)3)15-18-11-13-19(14-12-18)21-9-6-7-10-22(21)25(28)29/h6-7,9-14,16-17,23H,4-5,8,15H2,1-3H3,(H,26,27)(H,28,29)

>  <InChI Key>
FGLQQIPVIQVKNL-UHFFFAOYSA-N

