
 CHEMBL52595

 56 56  0  0  0  0  0  0  0  0999 V2000
    2.0842   -0.6268   -1.5242 C   0  0  0  0  0
    2.2978    0.8762   -1.6119 C   0  0  0  0  0
    3.0354    1.4176   -0.4095 C   0  0  0  0  0
    2.3621    1.8286    0.7510 C   0  0  0  0  0
    3.0870    2.2966    1.8529 C   0  0  0  0  0
    4.4808    2.3874    1.7959 C   0  0  0  0  0
    5.1677    2.0023    0.6422 C   0  0  0  0  0
    4.4382    1.5026   -0.4478 C   0  0  0  0  0
    6.6500    2.0637    0.5022 C   0  0  0  0  0
    7.2161    1.2842   -0.2643 O   0  0  0  0  0
    7.4295    3.0956    1.2734 C   0  0  0  0  0
    5.1578    2.8228    2.9012 O   0  0  0  0  0
    0.9989    1.6789    0.7706 O   0  0  0  0  0
    0.2885    2.7353    1.4217 C   0  0  0  0  0
   -1.2004    2.5433    1.1515 C   0  0  0  0  0
   -2.0201    3.7008    1.7188 C   0  0  0  0  0
   -3.5184    3.4256    1.6015 C   0  0  0  0  0
   -4.3448    4.5945    2.1426 C   0  0  0  0  0
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   -7.8734    2.9884    2.9821 C   0  0  0  0  0
   -8.4057    2.6594    1.5789 C   0  0  0  0  0
   -8.1654    1.7954    3.9124 C   0  0  0  0  0
   -8.5762    4.1791    3.5114 C   0  0  0  0  0
   -9.1252    5.1132    3.9276 N   0  0  0  0  0
    1.5606   -0.9859   -2.4161 H   0  0  0  0  0
    1.4843   -0.8942   -0.6481 H   0  0  0  0  0
    3.0384   -1.1600   -1.4546 H   0  0  0  0  0
    1.3341    1.3866   -1.7259 H   0  0  0  0  0
    2.8624    1.1112   -2.5231 H   0  0  0  0  0
    2.5734    2.5622    2.7696 H   0  0  0  0  0
    4.9713    1.1766   -1.3410 H   0  0  0  0  0
    6.8648    4.0272    1.3647 H   0  0  0  0  0
    8.3460    3.3298    0.7228 H   0  0  0  0  0
    7.6982    2.7044    2.2574 H   0  0  0  0  0
    4.5318    2.9826    3.6277 H   0  0  0  0  0
    0.6184    3.7073    1.0347 H   0  0  0  0  0
    0.4511    2.6925    2.5044 H   0  0  0  0  0
   -1.5223    1.5920    1.5941 H   0  0  0  0  0
   -1.3746    2.4473    0.0727 H   0  0  0  0  0
   -1.7672    4.6240    1.1835 H   0  0  0  0  0
   -1.7614    3.8570    2.7733 H   0  0  0  0  0
   -3.7471    2.5101    2.1572 H   0  0  0  0  0
   -3.7822    3.2439    0.5528 H   0  0  0  0  0
   -4.0989    5.4984    1.5712 H   0  0  0  0  0
   -4.0714    4.7964    3.1854 H   0  0  0  0  0
   -6.1150    4.1401    1.0021 H   0  0  0  0  0
   -6.3618    5.2934    2.3111 H   0  0  0  0  0
   -5.9977    3.4427    3.9871 H   0  0  0  0  0
   -5.8554    2.2916    2.6666 H   0  0  0  0  0
   -8.3165    3.5115    0.8961 H   0  0  0  0  0
   -9.4688    2.3918    1.6110 H   0  0  0  0  0
   -7.8635    1.8146    1.1392 H   0  0  0  0  0
   -7.8082    1.9879    4.9313 H   0  0  0  0  0
   -7.6745    0.8836    3.5533 H   0  0  0  0  0
   -9.2409    1.5922    3.9781 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  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 31  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 32  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
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 19 20  1  0  0  0
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 19 48  1  0  0  0
 20 21  1  0  0  0
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 21 23  1  0  0  0
 21 22  1  0  0  0
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 24 25  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL52595

>  <PubChem CID>
15747303

>  <Formula>
C21H31NO3

>  <Molecular Weight>
345.483000

>  <IUPAC Name>
9-(4-acetyl-2-ethyl-5-hydroxyphenoxy)-2,2-dimethylnonanenitrile

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=C(C=C(C(=C1)C(=O)C)O)OCCCCCCCC(C)(C)C#N

>  <Isomeric SMILES>
CCC1=C(C=C(C(=C1)C(=O)C)O)OCCCCCCCC(C)(C)C#N

>  <InChI Std. ID>
InChI=1S/C21H31NO3/c1-5-17-13-18(16(2)23)19(24)14-20(17)25-12-10-8-6-7-9-11-21(3,4)15-22/h13-14,24H,5-12H2,1-4H3

>  <InChI Key>
CTUIHTXFMPSGGU-UHFFFAOYSA-N

