
 CHEMBL116094

 56 59  0  0  0  0  0  0  0  0999 V2000
    2.4839    2.3737   -3.5118 C   0  0  0  0  0
    3.3905    1.6850   -2.5014 C   0  0  0  0  0
    3.1433    2.1460   -1.0985 C   0  0  0  0  0
    2.2596    3.0467   -0.7319 N   0  0  0  0  0
    2.3139    3.1313    0.6445 C   0  0  0  0  0
    3.2441    2.2202    1.1408 C   0  0  0  0  0
    3.8198    1.6668    0.0040 N   0  0  0  0  0
    4.9621    0.7541   -0.0441 C   0  0  0  0  0
    4.5719   -0.6954   -0.2136 C   0  0  0  0  0
    5.2313   -1.4887   -1.1621 C   0  0  0  0  0
    4.8945   -2.8379   -1.3366 C   0  0  0  0  0
    3.9214   -3.4594   -0.5400 C   0  0  0  0  0
    3.2957   -2.6617    0.4357 C   0  0  0  0  0
    3.6082   -1.3056    0.5939 C   0  0  0  0  0
    3.5021   -4.8728   -0.7447 C   0  0  0  0  0
    2.1107   -5.1408   -0.7888 C   0  0  0  0  0
    1.5992   -6.4229   -1.0063 C   0  0  0  0  0
    2.4672   -7.4825   -1.2074 C   0  0  0  0  0
    3.8412   -7.2579   -1.1793 C   0  0  0  0  0
    4.3764   -5.9699   -0.9383 C   0  0  0  0  0
    5.8316   -5.8713   -0.8887 C   0  0  0  0  0
    6.6556   -6.5532   -1.7070 N   0  0  0  0  0
    7.8445   -6.1540   -1.2349 N   0  0  0  0  0
    7.8103   -5.3003   -0.2079 N   0  0  0  0  0
    6.5222   -5.1175    0.0349 N   0  0  0  0  0
    3.5966    1.8771    2.4880 C   0  0  0  0  0
    4.6736    1.4897    2.9117 O   0  0  0  0  0
    2.5227    1.8925    3.3086 O   0  0  0  0  0
    1.4158    4.1473    1.3290 C   0  0  0  0  0
    1.7266    5.5626    0.8258 C   0  0  0  0  0
   -0.0609    3.8187    1.0764 C   0  0  0  0  0
    1.6009    4.2024    2.7495 O   0  0  0  0  0
    2.6754    1.9874   -4.5183 H   0  0  0  0  0
    2.6561    3.4553   -3.5256 H   0  0  0  0  0
    1.4270    2.2030   -3.2798 H   0  0  0  0  0
    4.4339    1.8772   -2.7755 H   0  0  0  0  0
    3.2212    0.6046   -2.5624 H   0  0  0  0  0
    5.5739    0.8791    0.8512 H   0  0  0  0  0
    5.5868    1.0895   -0.8810 H   0  0  0  0  0
    6.0169   -1.0657   -1.7867 H   0  0  0  0  0
    5.4117   -3.3986   -2.1137 H   0  0  0  0  0
    2.5406   -3.0911    1.0916 H   0  0  0  0  0
    3.0788   -0.7442    1.3592 H   0  0  0  0  0
    1.3948   -4.3280   -0.6681 H   0  0  0  0  0
    0.5247   -6.5822   -1.0278 H   0  0  0  0  0
    2.0808   -8.4827   -1.3869 H   0  0  0  0  0
    4.5100   -8.1040   -1.3366 H   0  0  0  0  0
    8.7203   -6.4811   -1.6302 H   0  0  0  0  0
    2.9100    1.5990    4.1620 H   0  0  0  0  0
    2.7671    5.8321    1.0463 H   0  0  0  0  0
    1.1003    6.3055    1.3334 H   0  0  0  0  0
    1.5726    5.6617   -0.2543 H   0  0  0  0  0
   -0.3099    2.8229    1.4617 H   0  0  0  0  0
   -0.3079    3.8400    0.0095 H   0  0  0  0  0
   -0.7152    4.5278    1.5970 H   0  0  0  0  0
    1.5035    3.2836    3.0669 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  7  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 20  2  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 49  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 30 50  1  0  0  0
 30 51  1  0  0  0
 30 52  1  0  0  0
 31 53  1  0  0  0
 31 54  1  0  0  0
 31 55  1  0  0  0
 32 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL116094

>  <PubChem CID>
10765180

>  <Formula>
C23H24N6O3

>  <Molecular Weight>
432.484000

>  <IUPAC Name>
2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C(C)(C)O

>  <Isomeric SMILES>
CCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C(C)(C)O

>  <InChI Std. ID>
InChI=1S/C23H24N6O3/c1-4-18-24-20(23(2,3)32)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-7-5-6-8-17(16)21-25-27-28-26-21/h5-12,32H,4,13H2,1-3H3,(H,30,31)(H,25,26,27,28)

>  <InChI Key>
BUGMWTSCCDYOHC-UHFFFAOYSA-N

