
 CHEMBL1091087

 53 55  0  0  0  0  0  0  0  0999 V2000
    4.4047   -1.2537    3.6995 C   0  0  0  0  0
    3.7375    0.0617    3.3308 C   0  0  0  0  0
    4.5904    0.8664    2.3500 C   0  0  0  0  0
    3.9155    2.1888    1.9828 C   0  0  0  0  0
    4.7323    2.9679    1.0153 C   0  0  0  0  0
    4.7167    3.0359   -0.3595 C   0  0  0  0  0
    5.6585    3.9192   -0.8163 N   0  0  0  0  0
    6.2507    4.4030    0.2561 C   0  0  0  0  0
    5.7259    3.8348    1.3931 N   0  0  0  0  0
    7.3458    5.4352    0.2714 C   0  0  0  0  0
    7.0204    6.5493    1.2745 C   0  0  0  0  0
    8.7083    4.7576    0.5334 C   0  0  0  0  0
    9.8945    5.6709    0.3250 C   0  0  0  0  0
   10.3372    6.5057    1.3540 C   0  0  0  0  0
   11.3816    7.4082    1.1363 C   0  0  0  0  0
   12.0437    7.4843   -0.1023 C   0  0  0  0  0
   11.6258    6.6013   -1.1108 C   0  0  0  0  0
   10.5531    5.7216   -0.9084 C   0  0  0  0  0
   13.1457    8.4553   -0.3015 C   0  0  0  0  0
   14.1655    8.5255    0.6758 C   0  0  0  0  0
   15.2358    9.4190    0.5711 C   0  0  0  0  0
   15.3314   10.2610   -0.5287 C   0  0  0  0  0
   14.3548   10.2088   -1.5201 C   0  0  0  0  0
   13.2618    9.3281   -1.4075 C   0  0  0  0  0
   12.2855    9.4008   -2.5176 C   0  0  0  0  0
   12.5632    9.4843   -3.6989 O   0  0  0  0  0
   11.0184    9.4783   -2.0814 O   0  0  0  0  0
    3.7767   -1.8142    4.3990 H   0  0  0  0  0
    5.3746   -1.0812    4.1767 H   0  0  0  0  0
    4.5634   -1.8751    2.8124 H   0  0  0  0  0
    3.5663    0.6461    4.2423 H   0  0  0  0  0
    2.7560   -0.1447    2.8883 H   0  0  0  0  0
    4.7652    0.2735    1.4431 H   0  0  0  0  0
    5.5751    1.0616    2.7937 H   0  0  0  0  0
    3.7460    2.7856    2.8877 H   0  0  0  0  0
    2.9282    1.9926    1.5465 H   0  0  0  0  0
    4.0736    2.4990   -1.0451 H   0  0  0  0  0
    6.0098    4.0399    2.3409 H   0  0  0  0  0
    7.3690    5.8942   -0.7267 H   0  0  0  0  0
    7.1204    6.2020    2.3093 H   0  0  0  0  0
    5.9944    6.9119    1.1439 H   0  0  0  0  0
    7.6837    7.4093    1.1418 H   0  0  0  0  0
    8.8210    3.8869   -0.1280 H   0  0  0  0  0
    8.7445    4.3478    1.5521 H   0  0  0  0  0
    9.8569    6.4834    2.3291 H   0  0  0  0  0
   11.6664    8.0718    1.9507 H   0  0  0  0  0
   12.1222    6.5959   -2.0792 H   0  0  0  0  0
   10.2362    5.0783   -1.7274 H   0  0  0  0  0
   14.1366    7.8632    1.5406 H   0  0  0  0  0
   15.9951    9.4485    1.3489 H   0  0  0  0  0
   16.1632   10.9553   -0.6164 H   0  0  0  0  0
   14.4351   10.8696   -2.3818 H   0  0  0  0  0
   10.4803    9.5268   -2.8978 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 38  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 21 22  2  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 23 24  2  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1091087

>  <PubChem CID>
46881921

>  <Formula>
C23H26N2O2

>  <Molecular Weight>
362.473000

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

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C23H26N2O2/c1-3-4-7-19-15-24-22(25-19)16(2)14-17-10-12-18(13-11-17)20-8-5-6-9-21(20)23(26)27/h5-6,8-13,15-16H,3-4,7,14H2,1-2H3,(H,24,25)(H,26,27)

>  <InChI Key>
BPBYYDCGWLCZRK-UHFFFAOYSA-N

