
 CHEMBL47985

 66 70  0  0  0  0  0  0  0  0999 V2000
    4.1532   -0.7241    3.7522 C   0  0  0  0  0
    4.1154   -0.3967    2.2682 C   0  0  0  0  0
    4.5689    1.0369    2.0015 C   0  0  0  0  0
    4.5304    1.3626    0.5093 C   0  0  0  0  0
    4.9849    2.7777    0.2748 C   0  0  0  0  0
    6.2360    3.0197    0.0296 N   0  0  0  0  0
    6.3397    4.5022   -0.0449 C   0  0  0  0  0
    4.9142    4.9705    0.2184 C   0  0  0  0  0
    4.5315    6.1285    0.2916 O   0  0  0  0  0
    4.1673    3.8379    0.3795 N   0  0  0  0  0
    2.7308    3.8797    0.6082 C   0  0  0  0  0
    1.9476    3.8537   -0.6859 C   0  0  0  0  0
    1.4759    2.6476   -1.2142 C   0  0  0  0  0
    0.8492    2.6126   -2.4625 C   0  0  0  0  0
    0.6432    3.7826   -3.2086 C   0  0  0  0  0
    1.0583    4.9980   -2.6431 C   0  0  0  0  0
    1.7195    5.0318   -1.4083 C   0  0  0  0  0
    0.0091    3.7059   -4.5431 C   0  0  0  0  0
   -1.2588    3.0864   -4.6395 C   0  0  0  0  0
   -1.9194    2.9412   -5.8605 C   0  0  0  0  0
   -1.3345    3.4254   -7.0219 C   0  0  0  0  0
   -0.0922    4.0545   -6.9573 C   0  0  0  0  0
    0.5979    4.1969   -5.7342 C   0  0  0  0  0
    1.9119    4.8321   -5.7752 C   0  0  0  0  0
    2.2233    5.8584   -6.5912 N   0  0  0  0  0
    3.5047    6.0527   -6.2495 N   0  0  0  0  0
    3.9989    5.2255   -5.3242 N   0  0  0  0  0
    2.9877    4.4262   -5.0181 N   0  0  0  0  0
    6.7529    4.8929   -1.4628 C   0  0  0  0  0
    7.3145    5.0163    1.0300 C   0  0  0  0  0
    6.9694    4.6172    2.4709 C   0  0  0  0  0
    8.2622    4.8940    3.2197 C   0  0  0  0  0
    9.3444    4.3987    2.2720 C   0  0  0  0  0
    8.7670    4.5348    0.8615 C   0  0  0  0  0
    3.8323   -1.7567    3.9208 H   0  0  0  0  0
    3.4861   -0.0644    4.3161 H   0  0  0  0  0
    5.1659   -0.6130    4.1527 H   0  0  0  0  0
    3.0952   -0.5408    1.8934 H   0  0  0  0  0
    4.7622   -1.0979    1.7282 H   0  0  0  0  0
    5.5886    1.1783    2.3811 H   0  0  0  0  0
    3.9329    1.7359    2.5576 H   0  0  0  0  0
    3.5258    1.2137    0.1163 H   0  0  0  0  0
    5.1955    0.6867   -0.0415 H   0  0  0  0  0
    2.4814    4.7917    1.1646 H   0  0  0  0  0
    2.4356    3.0336    1.2373 H   0  0  0  0  0
    1.6019    1.7125   -0.6769 H   0  0  0  0  0
    0.5382    1.6485   -2.8609 H   0  0  0  0  0
    0.9009    5.9335   -3.1760 H   0  0  0  0  0
    2.0732    5.9888   -1.0265 H   0  0  0  0  0
   -1.7463    2.7078   -3.7416 H   0  0  0  0  0
   -2.8881    2.4506   -5.8997 H   0  0  0  0  0
   -1.8401    3.3142   -7.9777 H   0  0  0  0  0
    0.3536    4.4255   -7.8795 H   0  0  0  0  0
    4.0723    6.7831   -6.6688 H   0  0  0  0  0
    5.9988    4.5826   -2.1964 H   0  0  0  0  0
    7.6981    4.4213   -1.7531 H   0  0  0  0  0
    6.8685    5.9787   -1.5544 H   0  0  0  0  0
    7.3218    6.1157    0.9894 H   0  0  0  0  0
    6.7201    3.5533    2.5521 H   0  0  0  0  0
    6.1338    5.1964    2.8754 H   0  0  0  0  0
    8.3765    5.9707    3.3919 H   0  0  0  0  0
    8.2982    4.3891    4.1896 H   0  0  0  0  0
   10.2757    4.9608    2.3910 H   0  0  0  0  0
    9.5685    3.3449    2.4757 H   0  0  0  0  0
    9.3441    5.2525    0.2682 H   0  0  0  0  0
    8.8292    3.5682    0.3491 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 30  1  0  0  0
  7 29  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
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 12 17  1  0  0  0
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 15 16  1  0  0  0
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 23 24  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 34  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 33  1  0  0  0
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 32 62  1  0  0  0
 33 34  1  0  0  0
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 33 64  1  0  0  0
 34 65  1  0  0  0
 34 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL47985

>  <PubChem CID>
44291782

>  <Formula>
C27H32N6O

>  <Molecular Weight>
456.594000

>  <IUPAC Name>
2-butyl-5-cyclopentyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC1=NC(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)(C)C5CCCC5

>  <Isomeric SMILES>
CCCCC1=NC(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)(C)C5CCCC5

>  <InChI Std. ID>
InChI=1S/C27H32N6O/c1-3-4-13-24-28-27(2,21-9-5-6-10-21)26(34)33(24)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)25-29-31-32-30-25/h7-8,11-12,14-17,21H,3-6,9-10,13,18H2,1-2H3,(H,29,30,31,32)

>  <InChI Key>
ANLGKBUSHJIPDY-UHFFFAOYSA-N

