
 CHEMBL53934

 39 40  0  0  0  0  0  0  0  0999 V2000
    3.9605   -0.3504   -3.9962 C   0  0  0  0  0
    5.0268   -0.5505   -2.9293 C   0  0  0  0  0
    5.6583    0.7602   -2.5178 C   0  0  0  0  0
    5.1381    1.5373   -1.4704 C   0  0  0  0  0
    5.7269    2.7675   -1.1564 C   0  0  0  0  0
    6.8533    3.2126   -1.8588 C   0  0  0  0  0
    7.3899    2.4476   -2.8981 C   0  0  0  0  0
    6.7850    1.2232   -3.2187 C   0  0  0  0  0
    8.5882    2.8412   -3.6939 C   0  0  0  0  0
    9.2708    1.9655   -4.2263 O   0  0  0  0  0
    8.9326    4.2969   -3.8594 C   0  0  0  0  0
    7.4319    4.3961   -1.4929 O   0  0  0  0  0
    4.0376    1.0325   -0.8303 O   0  0  0  0  0
    3.8387    1.4415    0.5209 C   0  0  0  0  0
    3.0232    0.3753    1.2097 C   0  0  0  0  0
    1.6249    0.4548    1.2537 C   0  0  0  0  0
    0.8780   -0.5463    1.8777 C   0  0  0  0  0
    1.5204   -1.6417    2.4566 C   0  0  0  0  0
    2.9137   -1.7430    2.4064 C   0  0  0  0  0
    3.6606   -0.7388    1.7797 C   0  0  0  0  0
    3.5759   -2.8689    2.9942 C   0  0  0  0  0
    4.1158   -3.7783    3.4761 N   0  0  0  0  0
    3.5196   -1.3123   -4.2761 H   0  0  0  0  0
    4.3835    0.1031   -4.8993 H   0  0  0  0  0
    3.1559    0.3013   -3.6393 H   0  0  0  0  0
    5.8021   -1.2278   -3.3088 H   0  0  0  0  0
    4.5951   -1.0582   -2.0588 H   0  0  0  0  0
    5.3083    3.3906   -0.3738 H   0  0  0  0  0
    7.1957    0.6213   -4.0296 H   0  0  0  0  0
    8.0297    4.8973   -3.9981 H   0  0  0  0  0
    9.5407    4.4157   -4.7621 H   0  0  0  0  0
    9.5105    4.6477   -3.0013 H   0  0  0  0  0
    6.9802    4.7591   -0.7127 H   0  0  0  0  0
    3.3053    2.3993    0.5419 H   0  0  0  0  0
    4.7875    1.5586    1.0611 H   0  0  0  0  0
    1.1075    1.2951    0.7945 H   0  0  0  0  0
   -0.2070   -0.4753    1.9074 H   0  0  0  0  0
    0.9273   -2.4166    2.9388 H   0  0  0  0  0
    4.7456   -0.8241    1.7279 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  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 28  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 29  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 39  1  0  0  0
 21 22  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL53934

>  <PubChem CID>
14820097

>  <Formula>
C18H17NO3

>  <Molecular Weight>
295.338000

>  <IUPAC Name>
3-[(4-acetyl-2-ethyl-5-hydroxyphenoxy)methyl]benzonitrile

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=C(C=C(C(=C1)C(=O)C)O)OCC2=CC=CC(=C2)C#N

>  <Isomeric SMILES>
CCC1=C(C=C(C(=C1)C(=O)C)O)OCC2=CC=CC(=C2)C#N

>  <InChI Std. ID>
InChI=1S/C18H17NO3/c1-3-15-8-16(12(2)20)17(21)9-18(15)22-11-14-6-4-5-13(7-14)10-19/h4-9,21H,3,11H2,1-2H3

>  <InChI Key>
BYCRBBDYGNDDMI-UHFFFAOYSA-N

