
 CHEMBL51558

 57 58  0  0  0  0  0  0  0  0999 V2000
   -0.6502   -0.7312    5.4651 C   0  0  0  0  0
   -0.1039    0.6901    5.4400 C   0  0  0  0  0
    1.1186    0.8371    4.5602 C   0  0  0  0  0
    1.1138    1.6168    3.3902 C   0  0  0  0  0
    2.3028    1.7936    2.6706 C   0  0  0  0  0
    3.4727    1.1311    3.0538 C   0  0  0  0  0
    3.4745    0.2882    4.1667 C   0  0  0  0  0
    2.3057    0.1774    4.9329 C   0  0  0  0  0
    4.6604   -0.5000    4.6029 C   0  0  0  0  0
    4.7978   -0.7768    5.7942 O   0  0  0  0  0
    5.6463   -0.9854    3.5724 C   0  0  0  0  0
    4.6195    1.3417    2.3401 O   0  0  0  0  0
   -0.0769    2.1970    3.0307 O   0  0  0  0  0
   -0.2510    2.4870    1.6398 C   0  0  0  0  0
   -1.7355    2.4078    1.2823 C   0  0  0  0  0
   -2.6272    3.4400    1.9790 C   0  0  0  0  0
   -2.3537    4.9053    1.6215 C   0  0  0  0  0
   -2.5359    5.2208    0.1315 C   0  0  0  0  0
   -2.3817    6.7266   -0.1378 C   0  0  0  0  0
   -2.5156    7.1633   -1.6270 C   0  0  0  0  0
   -2.2942    8.6949   -1.6889 C   0  0  0  0  0
   -1.4056    6.5170   -2.4844 C   0  0  0  0  0
   -3.8885    6.8380   -2.1564 C   0  0  0  0  0
   -4.1691    5.7939   -2.9538 N   0  0  0  0  0
   -5.4930    5.9627   -3.0974 N   0  0  0  0  0
   -6.0239    7.0074   -2.4523 N   0  0  0  0  0
   -4.9993    7.5772   -1.8346 N   0  0  0  0  0
   -1.5481   -0.7776    6.0895 H   0  0  0  0  0
    0.0776   -1.4370    5.8796 H   0  0  0  0  0
   -0.9144   -1.0712    4.4587 H   0  0  0  0  0
    0.1635    0.9991    6.4587 H   0  0  0  0  0
   -0.9035    1.3685    5.1245 H   0  0  0  0  0
    2.3245    2.4547    1.8105 H   0  0  0  0  0
    2.3183   -0.4405    5.8311 H   0  0  0  0  0
    5.1497   -1.2006    2.6220 H   0  0  0  0  0
    6.0879   -1.9248    3.9203 H   0  0  0  0  0
    6.4397   -0.2476    3.4362 H   0  0  0  0  0
    4.4746    2.0531    1.6931 H   0  0  0  0  0
    0.2684    1.7497    1.0149 H   0  0  0  0  0
    0.1542    3.4813    1.4250 H   0  0  0  0  0
   -2.1027    1.4132    1.5649 H   0  0  0  0  0
   -1.8494    2.4860    0.1955 H   0  0  0  0  0
   -2.5392    3.3213    3.0654 H   0  0  0  0  0
   -3.6712    3.2102    1.7301 H   0  0  0  0  0
   -1.3451    5.1878    1.9405 H   0  0  0  0  0
   -3.0479    5.5265    2.2030 H   0  0  0  0  0
   -3.5277    4.8822   -0.1887 H   0  0  0  0  0
   -1.7932    4.6649   -0.4480 H   0  0  0  0  0
   -1.4009    7.0464    0.2397 H   0  0  0  0  0
   -3.1304    7.2622    0.4625 H   0  0  0  0  0
   -3.0140    9.2325   -1.0602 H   0  0  0  0  0
   -2.4094    9.0720   -2.7123 H   0  0  0  0  0
   -1.2897    8.9658   -1.3436 H   0  0  0  0  0
   -1.4993    5.4271   -2.5356 H   0  0  0  0  0
   -0.4122    6.7462   -2.0824 H   0  0  0  0  0
   -1.4390    6.8878   -3.5164 H   0  0  0  0  0
   -6.0628    5.3363   -3.6586 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 34  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
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 15 16  1  0  0  0
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 16 17  1  0  0  0
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 16 44  1  0  0  0
 17 18  1  0  0  0
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 23 24  2  0  0  0
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 26 27  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL51558

>  <PubChem CID>
15747305

>  <Formula>
C20H30N4O3

>  <Molecular Weight>
374.485000

>  <IUPAC Name>
1-[5-ethyl-2-hydroxy-4-[7-methyl-7-(2H-tetrazol-5-yl)octoxy]phenyl]ethanone

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=C(C=C(C(=C1)C(=O)C)O)OCCCCCCC(C)(C)C2=NNN=N2

>  <Isomeric SMILES>
CCC1=C(C=C(C(=C1)C(=O)C)O)OCCCCCCC(C)(C)C2=NNN=N2

>  <InChI Std. ID>
InChI=1S/C20H30N4O3/c1-5-15-12-16(14(2)25)17(26)13-18(15)27-11-9-7-6-8-10-20(3,4)19-21-23-24-22-19/h12-13,26H,5-11H2,1-4H3,(H,21,22,23,24)

>  <InChI Key>
FFBXXZSZNZOOBV-UHFFFAOYSA-N

