
 CHEMBL71925

 83 89  0  0  0  0  0  0  0  0999 V2000
    1.5582   -0.3982    2.8704 C   0  0  0  0  0
    2.1881   -0.0581    1.5297 C   0  0  0  0  0
    2.7060    1.3800    1.5009 C   0  0  0  0  0
    3.3588    1.7024    0.1570 C   0  0  0  0  0
    4.1115    2.9940    0.1984 C   0  0  0  0  0
    3.6491    4.1560   -0.2354 N   0  0  0  0  0
    4.6715    5.0618   -0.0603 C   0  0  0  0  0
    4.7710    6.4300   -0.3972 C   0  0  0  0  0
    6.0019    7.0602   -0.0899 C   0  0  0  0  0
    6.9975    6.3052    0.5516 C   0  0  0  0  0
    6.9347    4.9897    0.8726 N   0  0  0  0  0
    5.7600    4.4400    0.5280 C   0  0  0  0  0
    5.4068    3.1227    0.6593 N   0  0  0  0  0
    6.3479    2.0665    1.0020 C   0  0  0  0  0
    6.4024    1.7005    2.4666 C   0  0  0  0  0
    6.4276    2.6653    3.4807 C   0  0  0  0  0
    6.6699    2.3000    4.8098 C   0  0  0  0  0
    6.9014    0.9628    5.1673 C   0  0  0  0  0
    6.8159   -0.0064    4.1607 C   0  0  0  0  0
    6.5922    0.3579    2.8276 C   0  0  0  0  0
    7.2066    0.6118    6.5677 C   0  0  0  0  0
    6.1698    0.7764    7.5150 C   0  0  0  0  0
    6.3729    0.5514    8.8775 C   0  0  0  0  0
    7.6217    0.1522    9.3303 C   0  0  0  0  0
    8.6612   -0.0251    8.4181 C   0  0  0  0  0
    8.4790    0.1955    7.0335 C   0  0  0  0  0
    9.6452   -0.0018    6.1702 C   0  0  0  0  0
   10.9177    0.1855    6.5774 N   0  0  0  0  0
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   10.8329   -0.6042    4.4510 N   0  0  0  0  0
    9.5877   -0.5008    4.8895 N   0  0  0  0  0
    6.1852    8.4303   -0.4136 N   0  0  0  0  0
    7.3868    9.1185   -0.4168 C   0  0  0  0  0
    8.4765    8.5496   -0.3142 O   0  0  0  0  0
    7.2720   10.5164   -0.6023 N   0  0  0  0  0
    8.4542   11.2498   -0.9803 C   0  0  0  0  0
    9.3129   10.7442   -1.9692 C   0  0  0  0  0
   10.4725   11.4330   -2.3349 C   0  0  0  0  0
   10.8008   12.6293   -1.7035 C   0  0  0  0  0
    9.9697   13.1396   -0.7097 C   0  0  0  0  0
    8.8023   12.4579   -0.3531 C   0  0  0  0  0
    6.1030   11.2857   -0.2744 C   0  0  0  0  0
    5.2614   10.9269    0.7896 C   0  0  0  0  0
    4.1152   11.6733    1.0819 C   0  0  0  0  0
    3.7970   12.7955    0.3215 C   0  0  0  0  0
    4.6219   13.1726   -0.7333 C   0  0  0  0  0
    5.7621   12.4217   -1.0309 C   0  0  0  0  0
    3.6463    7.1476   -1.0830 C   0  0  0  0  0
    1.2208   -1.4394    2.8767 H   0  0  0  0  0
    0.6932    0.2416    3.0706 H   0  0  0  0  0
    2.2777   -0.2701    3.6855 H   0  0  0  0  0
    1.4505   -0.2073    0.7327 H   0  0  0  0  0
    3.0156   -0.7523    1.3405 H   0  0  0  0  0
    3.4204    1.5214    2.3201 H   0  0  0  0  0
    1.8797    2.0789    1.6840 H   0  0  0  0  0
    2.5810    1.7704   -0.6144 H   0  0  0  0  0
    4.0203    0.8881   -0.1563 H   0  0  0  0  0
    7.9367    6.7519    0.8654 H   0  0  0  0  0
    7.3468    2.3842    0.6787 H   0  0  0  0  0
    6.0932    1.1940    0.3918 H   0  0  0  0  0
    6.3052    3.7225    3.2523 H   0  0  0  0  0
    6.7090    3.0809    5.5671 H   0  0  0  0  0
    6.9818   -1.0559    4.3985 H   0  0  0  0  0
    6.6147   -0.4216    2.0686 H   0  0  0  0  0
    5.1840    1.1017    7.1840 H   0  0  0  0  0
    5.5580    0.6991    9.5811 H   0  0  0  0  0
    7.7934   -0.0171   10.3902 H   0  0  0  0  0
    9.6346   -0.3361    8.7963 H   0  0  0  0  0
   12.5938   -0.1523    5.4139 H   0  0  0  0  0
    5.4138    8.9140   -0.8526 H   0  0  0  0  0
    9.0839    9.8091   -2.4759 H   0  0  0  0  0
   11.1220   11.0256   -3.1052 H   0  0  0  0  0
   11.7114   13.1562   -1.9769 H   0  0  0  0  0
   10.2364   14.0605   -0.1979 H   0  0  0  0  0
    8.1957   12.8602    0.4549 H   0  0  0  0  0
    5.5006   10.0848    1.4350 H   0  0  0  0  0
    3.4773   11.3832    1.9137 H   0  0  0  0  0
    2.9096   13.3789    0.5543 H   0  0  0  0  0
    4.3798   14.0492   -1.3292 H   0  0  0  0  0
    6.3722   12.7277   -1.8790 H   0  0  0  0  0
    3.9667    7.4943   -2.0713 H   0  0  0  0  0
    3.3173    8.0043   -0.4869 H   0  0  0  0  0
    2.7812    6.4926   -1.2275 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 50  1  0  0  0
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  2 52  1  0  0  0
  2 53  1  0  0  0
  3  4  1  0  0  0
  3 54  1  0  0  0
  3 55  1  0  0  0
  4  5  1  0  0  0
  4 56  1  0  0  0
  4 57  1  0  0  0
  5 13  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
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 11 12  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL71925

>  <PubChem CID>
44309903

>  <Formula>
C38H35N9O

>  <Molecular Weight>
633.760000

>  <IUPAC Name>
3-[2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]-1,1-diphenylurea

>  <XlogP>
7.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NC2=C(C(=CN=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)NC(=O)N(C6=CC=CC=C6)C7=CC=CC=C7)C

>  <Isomeric SMILES>
CCCCC1=NC2=C(C(=CN=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)NC(=O)N(C6=CC=CC=C6)C7=CC=CC=C7)C

>  <InChI Std. ID>
InChI=1S/C38H35N9O/c1-3-4-19-34-41-35-26(2)33(40-38(48)47(29-13-7-5-8-14-29)30-15-9-6-10-16-30)24-39-37(35)46(34)25-27-20-22-28(23-21-27)31-17-11-12-18-32(31)36-42-44-45-43-36/h5-18,20-24H,3-4,19,25H2,1-2H3,(H,40,48)(H,42,43,44,45)

>  <InChI Key>
BWWJBFAYIYJQAS-UHFFFAOYSA-N

