
 CHEMBL61754

 54 57  0  0  0  0  0  0  0  0999 V2000
    8.4738   -0.0854    3.2409 C   0  0  0  0  0
    7.6523    0.0375    1.9685 C   0  0  0  0  0
    6.5093    1.0427    2.1268 C   0  0  0  0  0
    5.7282    1.1601    0.8589 C   0  0  0  0  0
    6.0144    2.0298   -0.0846 N   0  0  0  0  0
    5.2229    1.7130   -1.1559 C   0  0  0  0  0
    4.4298    0.6122   -0.8685 C   0  0  0  0  0
    4.6686    0.3567    0.4757 N   0  0  0  0  0
    4.0259   -0.6676    1.2990 C   0  0  0  0  0
    3.0734   -0.1132    2.3384 C   0  0  0  0  0
    1.8151    0.4303    2.0336 C   0  0  0  0  0
    0.9776    0.9266    3.0419 C   0  0  0  0  0
    1.3554    0.8749    4.3892 C   0  0  0  0  0
    2.5974    0.3123    4.7022 C   0  0  0  0  0
    3.4361   -0.1819    3.6967 C   0  0  0  0  0
    0.4771    1.4125    5.4424 C   0  0  0  0  0
    0.8774    2.6047    6.0843 C   0  0  0  0  0
    0.0842    3.2133    7.0575 C   0  0  0  0  0
   -1.1326    2.6458    7.4097 C   0  0  0  0  0
   -1.5503    1.4664    6.7930 C   0  0  0  0  0
   -0.7586    0.8295    5.8143 C   0  0  0  0  0
   -1.2561   -0.4180    5.2362 C   0  0  0  0  0
   -2.5624   -0.7316    5.1302 N   0  0  0  0  0
   -2.4727   -1.9447    4.5683 N   0  0  0  0  0
   -1.2366   -2.3984    4.3425 N   0  0  0  0  0
   -0.4433   -1.4294    4.7754 N   0  0  0  0  0
    1.1882    0.4791    0.4285 Cl  0  0  0  0  0
    3.5520   -0.1022   -1.7657 C   0  0  0  0  0
    3.3413    0.1980   -2.9378 O   0  0  0  0  0
    5.3482    2.5032   -2.4146 C   0  0  0  0  0
    4.3225    3.6230   -2.4926 C   0  0  0  0  0
    9.2827   -0.8093    3.0995 H   0  0  0  0  0
    7.8543   -0.4271    4.0760 H   0  0  0  0  0
    8.9220    0.8753    3.5131 H   0  0  0  0  0
    7.2568   -0.9498    1.7015 H   0  0  0  0  0
    8.3098    0.3446    1.1454 H   0  0  0  0  0
    6.9265    2.0281    2.3703 H   0  0  0  0  0
    5.8722    0.7694    2.9677 H   0  0  0  0  0
    4.8326   -1.2388    1.7736 H   0  0  0  0  0
    3.5057   -1.3829    0.6573 H   0  0  0  0  0
    0.0100    1.3487    2.7741 H   0  0  0  0  0
    2.9167    0.2428    5.7411 H   0  0  0  0  0
    4.3813   -0.6308    3.9975 H   0  0  0  0  0
    1.8184    3.0795    5.8081 H   0  0  0  0  0
    0.4147    4.1347    7.5305 H   0  0  0  0  0
   -1.7594    3.1178    8.1622 H   0  0  0  0  0
   -2.5070    1.0357    7.0867 H   0  0  0  0  0
   -3.2944   -2.4929    4.3295 H   0  0  0  0  0
    3.0546   -0.9968   -1.3614 H   0  0  0  0  0
    5.2543    1.8509   -3.2890 H   0  0  0  0  0
    6.3537    2.9385   -2.4658 H   0  0  0  0  0
    3.3007    3.2293   -2.4713 H   0  0  0  0  0
    4.4496    4.1912   -3.4194 H   0  0  0  0  0
    4.4317    4.3163   -1.6513 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  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 30  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
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 15 43  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 28 29  2  0  0  0
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 30 31  1  0  0  0
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 31 52  1  0  0  0
 31 53  1  0  0  0
 31 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL61754

>  <PubChem CID>
44303232

>  <Formula>
C23H23ClN6O

>  <Molecular Weight>
434.928000

>  <IUPAC Name>
3-[[2-chloro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-ethyl-2-propylimidazole-4-carbaldehyde

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C23H23ClN6O/c1-3-7-22-25-20(4-2)21(14-31)30(22)13-16-11-10-15(12-19(16)24)17-8-5-6-9-18(17)23-26-28-29-27-23/h5-6,8-12,14H,3-4,7,13H2,1-2H3,(H,26,27,28,29)

>  <InChI Key>
BQGQWMOCPPBKOK-UHFFFAOYSA-N

