
 CHEMBL53059

 57 58  0  0  0  0  0  0  0  0999 V2000
    3.1280    2.1799    2.6694 C   0  0  0  0  0
    2.2458    3.3949    2.4007 C   0  0  0  0  0
    2.4903    3.9669    1.0233 C   0  0  0  0  0
    1.6264    3.7610   -0.0720 C   0  0  0  0  0
    1.9151    4.3336   -1.3262 C   0  0  0  0  0
    3.0370    5.1713   -1.4539 C   0  0  0  0  0
    3.9050    5.3999   -0.3709 C   0  0  0  0  0
    3.6361    4.7701    0.8476 C   0  0  0  0  0
    5.0614    6.3237   -0.5249 C   0  0  0  0  0
    5.1085    7.0709   -1.5025 O   0  0  0  0  0
    6.1761    6.3066    0.4918 C   0  0  0  0  0
    3.2355    5.7738   -2.6730 O   0  0  0  0  0
    1.0293    4.1125   -2.5250 C   0  0  0  0  0
    0.3810    3.2091    0.1026 O   0  0  0  0  0
    0.3640    1.7881    0.2536 C   0  0  0  0  0
   -1.0672    1.3748    0.6056 C   0  0  0  0  0
   -1.9633    1.3114   -0.6322 C   0  0  0  0  0
   -3.4043    0.9341   -0.2666 C   0  0  0  0  0
   -4.2597    0.7800   -1.5317 C   0  0  0  0  0
   -5.7513    0.3682   -1.3242 C   0  0  0  0  0
   -5.8232   -0.9819   -0.5751 C   0  0  0  0  0
   -6.4963    1.4264   -0.4866 C   0  0  0  0  0
   -6.4381    0.2454   -2.6683 C   0  0  0  0  0
   -6.1785    1.0400   -3.7206 N   0  0  0  0  0
   -7.0497    0.5396   -4.6095 N   0  0  0  0  0
   -7.8144   -0.4688   -4.1773 N   0  0  0  0  0
   -7.4345   -0.6637   -2.9227 N   0  0  0  0  0
    3.0152    1.4090    1.8998 H   0  0  0  0  0
    2.8740    1.7320    3.6366 H   0  0  0  0  0
    4.1879    2.4558    2.6944 H   0  0  0  0  0
    2.4566    4.1654    3.1528 H   0  0  0  0  0
    1.1901    3.1411    2.5423 H   0  0  0  0  0
    4.2822    4.9296    1.7079 H   0  0  0  0  0
    5.8002    6.5168    1.4952 H   0  0  0  0  0
    6.8995    7.0895    0.2439 H   0  0  0  0  0
    6.6884    5.3423    0.4595 H   0  0  0  0  0
    3.9370    6.4550   -2.5698 H   0  0  0  0  0
    0.5113    5.0381   -2.7921 H   0  0  0  0  0
    0.2800    3.3344   -2.3567 H   0  0  0  0  0
    1.6346    3.7806   -3.3785 H   0  0  0  0  0
    1.0068    1.4706    1.0748 H   0  0  0  0  0
    0.7083    1.2983   -0.6643 H   0  0  0  0  0
   -1.4922    2.0865    1.3250 H   0  0  0  0  0
   -1.0517    0.3880    1.0854 H   0  0  0  0  0
   -1.5572    0.5654   -1.3265 H   0  0  0  0  0
   -1.9555    2.2765   -1.1516 H   0  0  0  0  0
   -3.8230    1.7114    0.3818 H   0  0  0  0  0
   -3.3934   -0.0006    0.3025 H   0  0  0  0  0
   -3.7792    0.0377   -2.1855 H   0  0  0  0  0
   -4.2193    1.7324   -2.0784 H   0  0  0  0  0
   -5.2715   -1.7614   -1.1132 H   0  0  0  0  0
   -6.8583   -1.3280   -0.4681 H   0  0  0  0  0
   -5.4113   -0.9113    0.4366 H   0  0  0  0  0
   -6.4294    2.4183   -0.9485 H   0  0  0  0  0
   -6.0955    1.4996    0.5297 H   0  0  0  0  0
   -7.5619    1.1808   -0.3978 H   0  0  0  0  0
   -7.1283    0.9035   -5.5554 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  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  5  6  2  0  0  0
  5 13  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 33  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 37  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 54  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL53059

>  <PubChem CID>
15747277

>  <Formula>
C20H30N4O3

>  <Molecular Weight>
374.485000

>  <IUPAC Name>
1-[5-ethyl-2-hydroxy-3-methyl-4-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

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

>  <InChI Key>
CWNJPUGJBYUAMB-UHFFFAOYSA-N

