
 CHEMBL167850

 59 61  0  0  0  0  0  0  0  0999 V2000
    0.3719   -0.6288   -1.8717 C   0  0  0  0  0
    1.4228   -0.7526   -0.7799 C   0  0  0  0  0
    2.3084    0.4694   -0.7011 C   0  0  0  0  0
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    3.4997    0.5038   -1.4511 C   0  0  0  0  0
    5.6371    1.5638   -2.2217 C   0  0  0  0  0
    6.1125    2.7029   -2.8982 C   0  0  0  0  0
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    6.3815    0.3761   -2.3702 C   0  0  0  0  0
    9.4057    1.4193   -4.7689 Cl  0  0  0  0  0
    4.8726    3.7417   -0.4357 O   0  0  0  0  0
    0.7711    1.5131    0.7515 O   0  0  0  0  0
    0.0713    2.7493    0.9149 C   0  0  0  0  0
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   -6.3495    3.5239    3.1123 C   0  0  0  0  0
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   -6.6793    1.7983    4.3731 N   0  0  0  0  0
   -6.5390    2.1644    3.1076 N   0  0  0  0  0
   -0.2465   -1.5311   -1.9028 H   0  0  0  0  0
    0.8366   -0.5020   -2.8549 H   0  0  0  0  0
   -0.2863    0.2282   -1.6968 H   0  0  0  0  0
    2.0407   -1.6407   -0.9654 H   0  0  0  0  0
    0.9395   -0.9325    0.1882 H   0  0  0  0  0
    2.5909    3.5088    0.7966 H   0  0  0  0  0
    3.7257   -0.3478   -2.0919 H   0  0  0  0  0
    5.5724    3.6453   -2.8279 H   0  0  0  0  0
    7.6212    3.5679   -4.1706 H   0  0  0  0  0
    8.0808   -0.6093   -3.2599 H   0  0  0  0  0
    6.0711   -0.5342   -1.8615 H   0  0  0  0  0
    4.5185    4.3466    0.2355 H   0  0  0  0  0
    0.1857    3.3912    0.0327 H   0  0  0  0  0
    0.4570    3.2667    1.8002 H   0  0  0  0  0
   -1.5226    1.7566    1.9742 H   0  0  0  0  0
   -1.7610    1.8420    0.2416 H   0  0  0  0  0
   -2.1354    4.3284    0.4104 H   0  0  0  0  0
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   -4.2010    5.1459    2.4934 H   0  0  0  0  0
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   -7.8171    3.4982    0.7489 H   0  0  0  0  0
   -6.6417    2.9497    6.0823 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
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 29 30  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL167850

>  <PubChem CID>
10182429

>  <Formula>
C23H29ClN4O2

>  <Molecular Weight>
428.961000

>  <IUPAC Name>
2-(4-chlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=C(C=C(C(=C1)C2=CC=C(C=C2)Cl)O)OCCCCCC(C)(C)C3=NNN=N3

>  <Isomeric SMILES>
CCC1=C(C=C(C(=C1)C2=CC=C(C=C2)Cl)O)OCCCCCC(C)(C)C3=NNN=N3

>  <InChI Std. ID>
InChI=1S/C23H29ClN4O2/c1-4-16-14-19(17-8-10-18(24)11-9-17)20(29)15-21(16)30-13-7-5-6-12-23(2,3)22-25-27-28-26-22/h8-11,14-15,29H,4-7,12-13H2,1-3H3,(H,25,26,27,28)

>  <InChI Key>
BWSZHEONLXBVNB-UHFFFAOYSA-N

