
 CHEMBL299404

 50 50  0  0  0  0  0  0  0  0999 V2000
   -4.8405    1.7566   -2.9913 C   0  0  0  0  0
   -3.6090    0.8757   -2.8547 C   0  0  0  0  0
   -3.4519    0.2956   -1.4663 C   0  0  0  0  0
   -2.6801    0.9235   -0.4738 C   0  0  0  0  0
   -2.4975    0.2913    0.7607 C   0  0  0  0  0
   -3.1621   -0.9034    1.0564 C   0  0  0  0  0
   -3.9744   -1.5145    0.0994 C   0  0  0  0  0
   -4.1100   -0.9088   -1.1592 C   0  0  0  0  0
   -4.7323   -2.7767    0.3305 C   0  0  0  0  0
   -5.7591   -2.9886   -0.3160 O   0  0  0  0  0
   -4.2253   -3.7825    1.3284 C   0  0  0  0  0
   -3.0259   -1.4344    2.3093 O   0  0  0  0  0
   -2.1190    2.1246   -0.8095 O   0  0  0  0  0
   -1.8967    3.0984    0.2127 C   0  0  0  0  0
   -2.9845    4.1755    0.2034 C   0  0  0  0  0
   -4.3840    3.7178    0.6317 C   0  0  0  0  0
   -4.5102    3.1200    2.0354 C   0  0  0  0  0
   -4.1307    4.0864    3.1657 C   0  0  0  0  0
   -4.2409    3.4821    4.5953 C   0  0  0  0  0
   -3.8272    4.5579    5.6154 C   0  0  0  0  0
   -5.6768    3.0337    4.9117 C   0  0  0  0  0
   -3.3246    2.3202    4.7111 C   0  0  0  0  0
   -2.6134    1.4043    4.7387 N   0  0  0  0  0
   -4.9425    2.1037   -4.0247 H   0  0  0  0  0
   -4.7707    2.6392   -2.3497 H   0  0  0  0  0
   -5.7535    1.2139   -2.7248 H   0  0  0  0  0
   -2.7136    1.4419   -3.1368 H   0  0  0  0  0
   -3.6711    0.0541   -3.5800 H   0  0  0  0  0
   -1.8351    0.7126    1.5080 H   0  0  0  0  0
   -4.7367   -1.3837   -1.9143 H   0  0  0  0  0
   -3.1341   -3.8424    1.3035 H   0  0  0  0  0
   -4.6079   -4.7718    1.0574 H   0  0  0  0  0
   -4.5819   -3.5304    2.3296 H   0  0  0  0  0
   -2.5871   -0.7912    2.8989 H   0  0  0  0  0
   -0.9460    3.5819   -0.0426 H   0  0  0  0  0
   -1.7557    2.6919    1.2158 H   0  0  0  0  0
   -3.0685    4.5741   -0.8156 H   0  0  0  0  0
   -2.6637    5.0081    0.8392 H   0  0  0  0  0
   -4.7558    2.9774   -0.0836 H   0  0  0  0  0
   -5.0628    4.5765    0.5557 H   0  0  0  0  0
   -3.9058    2.2135    2.1014 H   0  0  0  0  0
   -5.5515    2.8029    2.1621 H   0  0  0  0  0
   -4.7702    4.9765    3.0964 H   0  0  0  0  0
   -3.1001    4.4297    3.0112 H   0  0  0  0  0
   -2.7997    4.8994    5.4437 H   0  0  0  0  0
   -3.8751    4.1759    6.6421 H   0  0  0  0  0
   -4.4848    5.4335    5.5553 H   0  0  0  0  0
   -5.9862    2.1809    4.2978 H   0  0  0  0  0
   -6.3914    3.8482    4.7468 H   0  0  0  0  0
   -5.7701    2.7168    5.9575 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  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 29  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 30  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 23  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL299404

>  <PubChem CID>
14820102

>  <Formula>
C19H27NO3

>  <Molecular Weight>
317.429000

>  <IUPAC Name>
7-(4-acetyl-2-ethyl-5-hydroxyphenoxy)-2,2-dimethylheptanenitrile

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C19H27NO3/c1-5-15-11-16(14(2)21)17(22)12-18(15)23-10-8-6-7-9-19(3,4)13-20/h11-12,22H,5-10H2,1-4H3

>  <InChI Key>
AAJFXRIGBIFCRC-UHFFFAOYSA-N

