
 CHEMBL52352

 44 44  0  0  0  0  0  0  0  0999 V2000
    3.9917   -0.8698    0.7663 C   0  0  0  0  0
    3.1305    0.0351   -0.1049 C   0  0  0  0  0
    3.6530    1.4543   -0.1655 C   0  0  0  0  0
    2.9490    2.5360    0.3897 C   0  0  0  0  0
    3.4877    3.8267    0.3308 C   0  0  0  0  0
    4.7044    4.0558   -0.3210 C   0  0  0  0  0
    5.3988    2.9991   -0.9145 C   0  0  0  0  0
    4.8735    1.7025   -0.8180 C   0  0  0  0  0
    6.6918    3.1558   -1.6376 C   0  0  0  0  0
    7.4827    2.2128   -1.6690 O   0  0  0  0  0
    6.9948    4.4471   -2.3491 C   0  0  0  0  0
    5.2156    5.3238   -0.3423 O   0  0  0  0  0
    1.7646    2.2396    1.0072 O   0  0  0  0  0
    0.7798    3.2723    1.0579 C   0  0  0  0  0
   -0.5978    2.6141    1.1604 C   0  0  0  0  0
   -0.7389    1.7425    2.4198 C   0  0  0  0  0
   -2.1003    1.0138    2.5698 C   0  0  0  0  0
   -2.3741    0.0790    1.3807 C   0  0  0  0  0
   -2.0631    0.1702    3.8580 C   0  0  0  0  0
   -3.1980    1.9985    2.6834 C   0  0  0  0  0
   -4.0540    2.7815    2.7670 N   0  0  0  0  0
    3.5533   -1.8717    0.8167 H   0  0  0  0  0
    4.0711   -0.4798    1.7865 H   0  0  0  0  0
    5.0050   -0.9704    0.3637 H   0  0  0  0  0
    2.1018    0.0056    0.2707 H   0  0  0  0  0
    3.0854   -0.3659   -1.1250 H   0  0  0  0  0
    2.9713    4.6539    0.8057 H   0  0  0  0  0
    5.4214    0.8727   -1.2647 H   0  0  0  0  0
    6.0874    4.8806   -2.7779 H   0  0  0  0  0
    7.6753    4.2396   -3.1811 H   0  0  0  0  0
    7.4768    5.1487   -1.6647 H   0  0  0  0  0
    4.6459    5.9170    0.1760 H   0  0  0  0  0
    0.7964    3.8849    0.1480 H   0  0  0  0  0
    0.9642    3.9089    1.9306 H   0  0  0  0  0
   -0.7420    1.9919    0.2705 H   0  0  0  0  0
   -1.3640    3.3965    1.1501 H   0  0  0  0  0
   -0.5669    2.3788    3.2990 H   0  0  0  0  0
    0.0606    0.9900    2.4242 H   0  0  0  0  0
   -2.5265    0.6334    0.4481 H   0  0  0  0  0
   -3.2824   -0.5139    1.5436 H   0  0  0  0  0
   -1.5440   -0.6198    1.2283 H   0  0  0  0  0
   -1.8862    0.7967    4.7404 H   0  0  0  0  0
   -1.2670   -0.5819    3.8160 H   0  0  0  0  0
   -3.0116   -0.3563    4.0190 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  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 27  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 28  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 20 21  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL52352

>  <PubChem CID>
14820116

>  <Formula>
C17H23NO3

>  <Molecular Weight>
289.375000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C17H23NO3/c1-5-13-9-14(12(2)19)15(20)10-16(13)21-8-6-7-17(3,4)11-18/h9-10,20H,5-8H2,1-4H3

>  <InChI Key>
FDGDFIHZRUIPGJ-UHFFFAOYSA-N

