
 CHEMBL275437

 70 73  0  0  0  0  0  0  0  0999 V2000
    5.0529   -1.1780    3.2348 C   0  0  0  0  0
    4.5338   -0.6081    1.9234 C   0  0  0  0  0
    5.1109    0.7813    1.6646 C   0  0  0  0  0
    4.6504    1.3554    0.3282 C   0  0  0  0  0
    5.1170    2.7819    0.1716 C   0  0  0  0  0
    6.3318    3.0319   -0.2129 N   0  0  0  0  0
    6.4495    4.5140   -0.2578 C   0  0  0  0  0
    5.0716    4.9725    0.2356 C   0  0  0  0  0
    4.7051    6.1289    0.3869 O   0  0  0  0  0
    4.3436    3.8399    0.4616 N   0  0  0  0  0
    2.9663    3.8882    0.9337 C   0  0  0  0  0
    1.9752    3.8986   -0.2089 C   0  0  0  0  0
    1.3517    2.7189   -0.6225 C   0  0  0  0  0
    0.5592    2.6993   -1.7718 C   0  0  0  0  0
    0.3270    3.8620   -2.5272 C   0  0  0  0  0
    0.8728    5.0616   -2.0456 C   0  0  0  0  0
    1.7037    5.0773   -0.9163 C   0  0  0  0  0
   -0.4442    3.7797   -3.7895 C   0  0  0  0  0
   -1.6702    3.0745   -3.7874 C   0  0  0  0  0
   -2.4256    2.8956   -4.9500 C   0  0  0  0  0
   -1.9882    3.4370   -6.1515 C   0  0  0  0  0
   -0.8002    4.1630   -6.1865 C   0  0  0  0  0
   -0.0238    4.3282   -5.0241 C   0  0  0  0  0
    1.2253    5.0994   -5.2149 C   0  0  0  0  0
    1.3309    6.1284   -5.8604 O   0  0  0  0  0
    2.2928    4.4866   -4.6811 O   0  0  0  0  0
    6.5287    4.9598   -1.7415 C   0  0  0  0  0
    7.6696    4.4121   -2.5866 C   0  0  0  0  0
    7.5676    5.0552    0.6933 C   0  0  0  0  0
    7.2905    4.8635    2.2090 C   0  0  0  0  0
    7.6045    3.4681    2.7417 C   0  0  0  0  0
    9.0081    3.0011    2.3817 C   0  0  0  0  0
    9.3057    3.1617    0.8969 C   0  0  0  0  0
    9.0097    4.5805    0.4211 C   0  0  0  0  0
    4.6295   -2.1710    3.4132 H   0  0  0  0  0
    4.7800   -0.5345    4.0775 H   0  0  0  0  0
    6.1437   -1.2720    3.2158 H   0  0  0  0  0
    3.4395   -0.5570    1.9590 H   0  0  0  0  0
    4.8031   -1.2844    1.1041 H   0  0  0  0  0
    6.2060    0.7209    1.6704 H   0  0  0  0  0
    4.8229    1.4558    2.4804 H   0  0  0  0  0
    3.5666    1.2947    0.2549 H   0  0  0  0  0
    5.0616    0.7634   -0.4977 H   0  0  0  0  0
    2.8233    4.7894    1.5426 H   0  0  0  0  0
    2.7823    3.0296    1.5886 H   0  0  0  0  0
    1.4937    1.7891   -0.0790 H   0  0  0  0  0
    0.1470    1.7447   -2.0944 H   0  0  0  0  0
    0.6915    5.9991   -2.5679 H   0  0  0  0  0
    2.1571    6.0196   -0.6095 H   0  0  0  0  0
   -2.0514    2.6469   -2.8604 H   0  0  0  0  0
   -3.3540    2.3308   -4.9118 H   0  0  0  0  0
   -2.5690    3.2959   -7.0595 H   0  0  0  0  0
   -0.4637    4.5893   -7.1301 H   0  0  0  0  0
    3.0427    5.0868   -4.8703 H   0  0  0  0  0
    6.5448    6.0559   -1.7972 H   0  0  0  0  0
    5.5975    4.6574   -2.2431 H   0  0  0  0  0
    8.5640    5.0334   -2.4929 H   0  0  0  0  0
    7.3932    4.4408   -3.6465 H   0  0  0  0  0
    7.9185    3.3776   -2.3352 H   0  0  0  0  0
    7.5706    6.1441    0.5345 H   0  0  0  0  0
    6.2606    5.1273    2.4689 H   0  0  0  0  0
    7.9188    5.5781    2.7582 H   0  0  0  0  0
    7.4889    3.4590    3.8318 H   0  0  0  0  0
    6.8769    2.7557    2.3568 H   0  0  0  0  0
    9.7382    3.5802    2.9602 H   0  0  0  0  0
    9.1359    1.9520    2.6726 H   0  0  0  0  0
   10.3630    2.9333    0.7169 H   0  0  0  0  0
    8.7331    2.4323    0.3159 H   0  0  0  0  0
    9.6912    5.2591    0.9540 H   0  0  0  0  0
    9.2863    4.6779   -0.6256 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 27  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 15  2  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 48  1  0  0  0
 17 49  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 20 51  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
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 27 56  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 34  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 30 62  1  0  0  0
 31 32  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
 32 33  1  0  0  0
 32 65  1  0  0  0
 32 66  1  0  0  0
 33 34  1  0  0  0
 33 67  1  0  0  0
 33 68  1  0  0  0
 34 69  1  0  0  0
 34 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL275437

>  <PubChem CID>
19422629

>  <Formula>
C29H36N2O3

>  <Molecular Weight>
460.618000

>  <IUPAC Name>
2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC1=NC(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)(CC)C4CCCCC4

>  <Isomeric SMILES>
CCCCC1=NC(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)(CC)C4CCCCC4

>  <InChI Std. ID>
InChI=1S/C29H36N2O3/c1-3-5-15-26-30-29(4-2,23-11-7-6-8-12-23)28(34)31(26)20-21-16-18-22(19-17-21)24-13-9-10-14-25(24)27(32)33/h9-10,13-14,16-19,23H,3-8,11-12,15,20H2,1-2H3,(H,32,33)

>  <InChI Key>
BBSMJWBAZLIZEK-UHFFFAOYSA-N

