
 CHEMBL177435

 58 62  0  0  0  0  0  0  0  0999 V2000
    1.7861    1.6334    2.7169 C   0  0  0  0  0
    3.2543    1.3576    2.4399 C   0  0  0  0  0
    3.6038    1.5716    0.9657 C   0  0  0  0  0
    5.0517    1.2913    0.7270 C   0  0  0  0  0
    6.0000    2.1952    0.8252 N   0  0  0  0  0
    7.1937    1.5363    0.6331 C   0  0  0  0  0
    6.9770    0.1693    0.5230 C   0  0  0  0  0
    5.5933    0.0640    0.4082 N   0  0  0  0  0
    4.8461   -1.1252    0.0057 C   0  0  0  0  0
    4.8727   -1.2889   -1.4971 C   0  0  0  0  0
    5.8671   -2.0531   -2.1196 C   0  0  0  0  0
    5.9903   -2.0662   -3.5121 C   0  0  0  0  0
    5.1094   -1.3425   -4.3310 C   0  0  0  0  0
    4.0607   -0.6531   -3.7053 C   0  0  0  0  0
    3.9540   -0.6101   -2.3090 C   0  0  0  0  0
    5.3111   -1.3101   -5.7970 C   0  0  0  0  0
    5.3738   -2.5434   -6.4859 C   0  0  0  0  0
    5.5905   -2.6102   -7.8637 C   0  0  0  0  0
    5.7378   -1.4416   -8.5964 C   0  0  0  0  0
    5.6681   -0.2095   -7.9488 C   0  0  0  0  0
    5.4653   -0.1210   -6.5543 C   0  0  0  0  0
    5.4557    1.2161   -5.9646 C   0  0  0  0  0
    4.9667    2.3078   -6.5865 N   0  0  0  0  0
    5.2088    3.2400   -5.6538 N   0  0  0  0  0
    5.8012    2.8137   -4.5367 N   0  0  0  0  0
    5.9814    1.5153   -4.7297 N   0  0  0  0  0
    7.9013   -0.9382    0.5275 C   0  0  0  0  0
    9.1213   -0.8828    0.6418 O   0  0  0  0  0
    8.4531    2.2688    0.6272 C   0  0  0  0  0
    8.5831    3.4115    1.4309 C   0  0  0  0  0
    9.7578    4.1689    1.4176 C   0  0  0  0  0
   10.8179    3.7947    0.5955 C   0  0  0  0  0
   10.6967    2.6742   -0.2229 C   0  0  0  0  0
    9.5158    1.9249   -0.2172 C   0  0  0  0  0
    1.5699    1.4941    3.7810 H   0  0  0  0  0
    1.1460    0.9516    2.1482 H   0  0  0  0  0
    1.5216    2.6610    2.4483 H   0  0  0  0  0
    3.4894    0.3288    2.7398 H   0  0  0  0  0
    3.8674    2.0161    3.0682 H   0  0  0  0  0
    3.3996    2.6141    0.6909 H   0  0  0  0  0
    2.9637    0.9577    0.3261 H   0  0  0  0  0
    3.8174   -1.0489    0.3704 H   0  0  0  0  0
    5.2787   -1.9935    0.5128 H   0  0  0  0  0
    6.5881   -2.6215   -1.5396 H   0  0  0  0  0
    6.8137   -2.6232   -3.9567 H   0  0  0  0  0
    3.3404   -0.0954   -4.3012 H   0  0  0  0  0
    3.1637   -0.0058   -1.8703 H   0  0  0  0  0
    5.2513   -3.4771   -5.9382 H   0  0  0  0  0
    5.6445   -3.5759   -8.3596 H   0  0  0  0  0
    5.9109   -1.4839   -9.6686 H   0  0  0  0  0
    5.7925    0.6978   -8.5393 H   0  0  0  0  0
    4.9602    4.2164   -5.7850 H   0  0  0  0  0
    7.4488   -1.9377    0.4580 H   0  0  0  0  0
    7.7558    3.7223    2.0656 H   0  0  0  0  0
    9.8384    5.0526    2.0441 H   0  0  0  0  0
   11.7329    4.3801    0.5843 H   0  0  0  0  0
   11.5164    2.3820   -0.8737 H   0  0  0  0  0
    9.4391    1.0749   -0.8898 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  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 13  2  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 47  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
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 18 19  2  0  0  0
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 27 28  2  0  0  0
 27 53  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 54  1  0  0  0
 31 32  2  0  0  0
 31 55  1  0  0  0
 32 33  1  0  0  0
 32 56  1  0  0  0
 33 34  2  0  0  0
 33 57  1  0  0  0
 34 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL177435

>  <PubChem CID>
19763341

>  <Formula>
C27H24N6O

>  <Molecular Weight>
448.530000

>  <IUPAC Name>
5-phenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C=O)C5=CC=CC=C5

>  <Isomeric SMILES>
CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C=O)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C27H24N6O/c1-2-8-25-28-26(21-9-4-3-5-10-21)24(18-34)33(25)17-19-13-15-20(16-14-19)22-11-6-7-12-23(22)27-29-31-32-30-27/h3-7,9-16,18H,2,8,17H2,1H3,(H,29,30,31,32)

>  <InChI Key>
BCIWORMDOSIUMY-UHFFFAOYSA-N

