
 CHEMBL94442

 75 77  0  0  0  0  0  0  0  0999 V2000
    7.8440    0.5353    9.4471 C   0  0  0  0  0
    8.2491    0.4242    7.9859 C   0  0  0  0  0
    8.5378    1.7967    7.3788 C   0  0  0  0  0
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   10.7219    5.6041    1.2221 C   0  0  0  0  0
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   11.4446    6.8684   -0.7248 O   0  0  0  0  0
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   21.4779   10.7548    0.4845 N   0  0  0  0  0
   11.8061    9.1916    0.9023 C   0  0  0  0  0
   11.2108   10.0509   -0.2077 C   0  0  0  0  0
   10.3475   11.1419    0.3584 C   0  0  0  0  0
    9.2259   10.9691    0.8135 O   0  0  0  0  0
   11.0018   12.3343    0.2865 O   0  0  0  0  0
   10.2498   13.4939    0.6716 C   0  0  0  0  0
    9.5897   14.0904   -0.5575 C   0  0  0  0  0
    7.6490   -0.4581    9.8629 H   0  0  0  0  0
    6.9342    1.1342    9.5572 H   0  0  0  0  0
    8.6369    1.0023   10.0400 H   0  0  0  0  0
    7.4461   -0.0697    7.4266 H   0  0  0  0  0
    9.1385   -0.2118    7.9069 H   0  0  0  0  0
    9.3444    2.2837    7.9403 H   0  0  0  0  0
    7.6499    2.4341    7.4710 H   0  0  0  0  0
    8.1215    1.2075    5.3425 H   0  0  0  0  0
    9.8144    1.0337    5.8116 H   0  0  0  0  0
   10.0587    3.5238    5.8682 H   0  0  0  0  0
    8.3655    3.7044    5.4049 H   0  0  0  0  0
    8.8142    2.4879    3.2639 H   0  0  0  0  0
   10.5051    2.2848    3.7294 H   0  0  0  0  0
   10.7750    4.7756    3.8230 H   0  0  0  0  0
    9.0892    4.9761    3.3427 H   0  0  0  0  0
    9.5530    3.7880    1.1894 H   0  0  0  0  0
   11.2352    3.5571    1.6749 H   0  0  0  0  0
   11.5134    6.0532    1.8338 H   0  0  0  0  0
    9.8582    6.2755    1.3047 H   0  0  0  0  0
   10.3637    5.1427   -0.8541 H   0  0  0  0  0
   12.0289    4.8671   -0.3577 H   0  0  0  0  0
   14.4485    9.5701    1.3352 H   0  0  0  0  0
   15.9212    6.6362   -1.4609 H   0  0  0  0  0
   13.6221    5.8379   -1.8343 H   0  0  0  0  0
   15.3195   11.0695    0.0163 H   0  0  0  0  0
   16.2118   13.2876    0.4948 H   0  0  0  0  0
   18.6215   13.6218    0.8941 H   0  0  0  0  0
   19.2686    9.3826    0.4914 H   0  0  0  0  0
   23.1900   13.1549    1.3575 H   0  0  0  0  0
   12.1584    9.8221    1.7287 H   0  0  0  0  0
   11.0411    8.5391    1.3375 H   0  0  0  0  0
   10.5982    9.4583   -0.8971 H   0  0  0  0  0
   11.9973   10.5069   -0.8232 H   0  0  0  0  0
   10.9589   14.2117    1.0964 H   0  0  0  0  0
    9.5133   13.2652    1.4496 H   0  0  0  0  0
   10.3399   14.3229   -1.3211 H   0  0  0  0  0
    9.0488   15.0063   -0.3050 H   0  0  0  0  0
    8.8892   13.3797   -1.0079 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL94442

>  <PubChem CID>
14739669

>  <Formula>
C29H38N4O4

>  <Molecular Weight>
506.647000

>  <IUPAC Name>
ethyl 3-[2-decoxy-5-[3-(2H-tetrazol-5-yl)benzoyl]phenyl]propanoate

>  <XlogP>
7.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCCCCCCOC1=C(C=C(C=C1)C(=O)C2=CC=CC(=C2)C3=NNN=N3)CCC(=O)OCC

>  <Isomeric SMILES>
CCCCCCCCCCOC1=C(C=C(C=C1)C(=O)C2=CC=CC(=C2)C3=NNN=N3)CCC(=O)OCC

>  <InChI Std. ID>
InChI=1S/C29H38N4O4/c1-3-5-6-7-8-9-10-11-19-37-26-17-15-24(20-22(26)16-18-27(34)36-4-2)28(35)23-13-12-14-25(21-23)29-30-32-33-31-29/h12-15,17,20-21H,3-11,16,18-19H2,1-2H3,(H,30,31,32,33)

>  <InChI Key>
ATZGQIXMAWHQQH-UHFFFAOYSA-N

