
 CHEMBL167520

 59 61  0  0  0  0  0  0  0  0999 V2000
   -0.4437   -1.6550    1.2756 C   0  0  0  0  0
    0.9630   -1.3053    0.8118 C   0  0  0  0  0
    0.9448   -0.4812   -0.4556 C   0  0  0  0  0
    0.8396    0.9169   -0.4261 C   0  0  0  0  0
    0.8213    1.6290   -1.6257 C   0  0  0  0  0
    0.8558    0.9517   -2.8523 C   0  0  0  0  0
    0.9315   -0.4501   -2.9245 C   0  0  0  0  0
    0.9853   -1.1428   -1.6991 C   0  0  0  0  0
    0.9524   -1.2049   -4.2017 C   0  0  0  0  0
    1.7573   -0.8058   -5.2858 C   0  0  0  0  0
    1.7696   -1.5217   -6.4871 C   0  0  0  0  0
    0.9870   -2.6603   -6.6129 C   0  0  0  0  0
    0.1894   -3.0922   -5.5635 C   0  0  0  0  0
    0.1695   -2.3661   -4.3689 C   0  0  0  0  0
    1.0010   -3.3495   -7.7610 F   0  0  0  0  0
    0.7982    1.6896   -4.0080 O   0  0  0  0  0
    0.8190    1.5040    0.8113 O   0  0  0  0  0
    0.0410    2.6922    0.9780 C   0  0  0  0  0
   -1.4468    2.3618    1.0898 C   0  0  0  0  0
   -2.2930    3.6213    1.2712 C   0  0  0  0  0
   -3.7713    3.2721    1.4709 C   0  0  0  0  0
   -4.6266    4.5380    1.6128 C   0  0  0  0  0
   -6.1436    4.3092    1.8890 C   0  0  0  0  0
   -6.7789    3.4488    0.7748 C   0  0  0  0  0
   -6.3401    3.5598    3.2260 C   0  0  0  0  0
   -6.8199    5.6599    1.9620 C   0  0  0  0  0
   -7.3251    6.3095    0.8996 N   0  0  0  0  0
   -7.7650    7.4261    1.5003 N   0  0  0  0  0
   -7.5480    7.5073    2.8181 N   0  0  0  0  0
   -6.9313    6.3761    3.1274 N   0  0  0  0  0
   -0.4031   -2.2612    2.1861 H   0  0  0  0  0
   -0.9833   -2.2261    0.5121 H   0  0  0  0  0
   -1.0281   -0.7555    1.4944 H   0  0  0  0  0
    1.5300   -2.2289    0.6416 H   0  0  0  0  0
    1.4997   -0.7734    1.6058 H   0  0  0  0  0
    0.7986    2.7111   -1.6245 H   0  0  0  0  0
    1.0678   -2.2291   -1.7049 H   0  0  0  0  0
    2.3839    0.0797   -5.2021 H   0  0  0  0  0
    2.3844   -1.1943   -7.3192 H   0  0  0  0  0
   -0.4151   -3.9853   -5.6797 H   0  0  0  0  0
   -0.4782   -2.7110   -3.5650 H   0  0  0  0  0
    0.7416    2.6327   -3.7871 H   0  0  0  0  0
    0.2436    3.4424    0.2082 H   0  0  0  0  0
    0.3725    3.1418    1.9217 H   0  0  0  0  0
   -1.5974    1.6793    1.9354 H   0  0  0  0  0
   -1.7805    1.8162    0.1994 H   0  0  0  0  0
   -2.1804    4.2662    0.3913 H   0  0  0  0  0
   -1.9312    4.1883    2.1375 H   0  0  0  0  0
   -3.8667    2.6466    2.3645 H   0  0  0  0  0
   -4.1159    2.6803    0.6160 H   0  0  0  0  0
   -4.5153    5.1327    0.6950 H   0  0  0  0  0
   -4.2078    5.1559    2.4196 H   0  0  0  0  0
   -6.5881    3.8732   -0.2178 H   0  0  0  0  0
   -7.8664    3.3806    0.9002 H   0  0  0  0  0
   -6.3892    2.4253    0.7780 H   0  0  0  0  0
   -5.8230    4.0672    4.0489 H   0  0  0  0  0
   -5.9625    2.5331    3.1794 H   0  0  0  0  0
   -7.4024    3.5019    3.4930 H   0  0  0  0  0
   -8.2321    8.1696    0.9892 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
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
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 16 42  1  0  0  0
 17 18  1  0  0  0
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 18 44  1  0  0  0
 19 20  1  0  0  0
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 19 46  1  0  0  0
 20 21  1  0  0  0
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 21 22  1  0  0  0
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 22 23  1  0  0  0
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 22 52  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 24 53  1  0  0  0
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 24 55  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 25 58  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL167520

>  <PubChem CID>
10179915

>  <Formula>
C23H29FN4O2

>  <Molecular Weight>
412.509000

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

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C23H29FN4O2/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>
BINFRXDFCQKKEV-UHFFFAOYSA-N

