
 CHEMBL44268

 62 66  0  0  0  0  0  0  0  0999 V2000
    4.8227   -0.3845    4.0185 C   0  0  0  0  0
    4.4916   -0.1170    2.5588 C   0  0  0  0  0
    4.9808    1.2624    2.1224 C   0  0  0  0  0
    4.7083    1.5097    0.6397 C   0  0  0  0  0
    5.1524    2.8996    0.2632 C   0  0  0  0  0
    6.3784    3.1043   -0.1085 N   0  0  0  0  0
    6.5073    4.5771   -0.2710 C   0  0  0  0  0
    5.0820    5.0761    0.0422 C   0  0  0  0  0
    4.6905    6.2347    0.0106 O   0  0  0  0  0
    4.3486    3.9698    0.3615 N   0  0  0  0  0
    2.9296    4.0477    0.6838 C   0  0  0  0  0
    2.0600    3.9188   -0.5510 C   0  0  0  0  0
    1.5796    2.6712   -0.9581 C   0  0  0  0  0
    0.9135    2.5281   -2.1771 C   0  0  0  0  0
    0.6666    3.6281   -3.0157 C   0  0  0  0  0
    1.0628    4.8918   -2.5512 C   0  0  0  0  0
    1.7708    5.0336   -1.3481 C   0  0  0  0  0
    0.0434    3.4164   -4.3421 C   0  0  0  0  0
   -1.1254    2.6232   -4.4233 C   0  0  0  0  0
   -1.7332    2.3201   -5.6447 C   0  0  0  0  0
   -1.2029    2.8186   -6.8273 C   0  0  0  0  0
   -0.0680    3.6277   -6.7837 C   0  0  0  0  0
    0.5602    3.9176   -5.5592 C   0  0  0  0  0
    1.7693    4.7644   -5.6666 C   0  0  0  0  0
    1.8823    5.7498   -6.3702 O   0  0  0  0  0
    2.8101    4.2752   -4.9700 O   0  0  0  0  0
    6.8523    4.8442   -1.7267 C   0  0  0  0  0
    7.9442    5.7984   -2.1636 C   0  0  0  0  0
    8.1178    4.3208   -2.3715 C   0  0  0  0  0
    7.4835    5.1390    0.7491 C   0  0  0  0  0
    7.8030    4.4292    2.0518 C   0  0  0  0  0
    8.8584    4.5538    0.9924 C   0  0  0  0  0
    4.4583   -1.3727    4.3156 H   0  0  0  0  0
    4.3561    0.3610    4.6703 H   0  0  0  0  0
    5.9044   -0.3574    4.1853 H   0  0  0  0  0
    3.4073   -0.1896    2.4152 H   0  0  0  0  0
    4.9548   -0.8921    1.9374 H   0  0  0  0  0
    6.0573    1.3484    2.3140 H   0  0  0  0  0
    4.4937    2.0361    2.7288 H   0  0  0  0  0
    3.6504    1.3711    0.4298 H   0  0  0  0  0
    5.2586    0.7868    0.0264 H   0  0  0  0  0
    2.7228    5.0069    1.1731 H   0  0  0  0  0
    2.6763    3.2611    1.4029 H   0  0  0  0  0
    1.7361    1.7842   -0.3544 H   0  0  0  0  0
    0.6161    1.5273   -2.4854 H   0  0  0  0  0
    0.8623    5.7839   -3.1438 H   0  0  0  0  0
    2.1157    6.0243   -1.0548 H   0  0  0  0  0
   -1.5755    2.2245   -3.5148 H   0  0  0  0  0
   -2.6205    1.6927   -5.6682 H   0  0  0  0  0
   -1.6686    2.5817   -7.7806 H   0  0  0  0  0
    0.3406    4.0193   -7.7135 H   0  0  0  0  0
    3.5288    4.9184   -5.1227 H   0  0  0  0  0
    5.9639    4.7904   -2.3514 H   0  0  0  0  0
    8.5757    6.2769   -1.4251 H   0  0  0  0  0
    7.7556    6.4157   -3.0349 H   0  0  0  0  0
    8.0470    3.9369   -3.3831 H   0  0  0  0  0
    8.8377    3.7915   -1.7612 H   0  0  0  0  0
    7.4027    6.2221    0.7973 H   0  0  0  0  0
    7.4208    3.4321    2.2362 H   0  0  0  0  0
    7.9105    5.0284    2.9479 H   0  0  0  0  0
    9.6749    5.2458    1.1643 H   0  0  0  0  0
    9.1476    3.6476    0.4739 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  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 30  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 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
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 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
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 21 22  1  0  0  0
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 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 29  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 31 32  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL44268

>  <PubChem CID>
19422646

>  <Formula>
C27H30N2O3

>  <Molecular Weight>
430.548000

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

>  <XlogP>
4.7

>  <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)(C4CC4)C5CC5

>  <Isomeric SMILES>
CCCCC1=NC(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)(C4CC4)C5CC5

>  <InChI Std. ID>
InChI=1S/C27H30N2O3/c1-2-3-8-24-28-27(20-13-14-20,21-15-16-21)26(32)29(24)17-18-9-11-19(12-10-18)22-6-4-5-7-23(22)25(30)31/h4-7,9-12,20-21H,2-3,8,13-17H2,1H3,(H,30,31)

>  <InChI Key>
FQVWHIPNXPBODO-UHFFFAOYSA-N

