
 CHEMBL53013

 34 34  0  0  0  0  0  0  0  0999 V2000
   -0.2538    0.4672    0.6782 C   0  0  0  0  0
    1.1087    0.0864    1.1938 C   0  0  0  0  0
    1.2914   -0.9831    1.7740 O   0  0  0  0  0
    2.2642    1.0045    0.9827 C   0  0  0  0  0
    2.1430    2.3940    0.8750 C   0  0  0  0  0
    3.2743    3.1987    0.6824 C   0  0  0  0  0
    4.5489    2.6254    0.6042 C   0  0  0  0  0
    4.6738    1.2347    0.7401 C   0  0  0  0  0
    3.5409    0.4299    0.9244 C   0  0  0  0  0
    6.0048    0.5913    0.6751 C   0  0  0  0  0
    6.1408   -0.6261    0.7110 O   0  0  0  0  0
    5.7038    3.3479    0.4542 O   0  0  0  0  0
    5.5971    4.6255   -0.1765 C   0  0  0  0  0
    6.9933    5.2356   -0.3051 C   0  0  0  0  0
    7.9392    4.3906   -1.1685 C   0  0  0  0  0
    9.3400    5.0001   -1.2740 C   0  0  0  0  0
    9.3359    6.2696   -2.0171 C   0  0  0  0  0
    9.3135    7.2730   -2.5946 N   0  0  0  0  0
    0.9214    2.9956    0.9927 O   0  0  0  0  0
   -0.1780    0.9773   -0.2859 H   0  0  0  0  0
   -0.7726    1.0899    1.4108 H   0  0  0  0  0
   -0.8384   -0.4441    0.5161 H   0  0  0  0  0
    3.1454    4.2733    0.6212 H   0  0  0  0  0
    3.6553   -0.6499    1.0253 H   0  0  0  0  0
    6.8823    1.2513    0.5833 H   0  0  0  0  0
    4.9966    5.3050    0.4376 H   0  0  0  0  0
    5.1398    4.5189   -1.1676 H   0  0  0  0  0
    7.4303    5.3386    0.6957 H   0  0  0  0  0
    6.8927    6.2417   -0.7273 H   0  0  0  0  0
    7.5092    4.2628   -2.1696 H   0  0  0  0  0
    8.0353    3.3897   -0.7309 H   0  0  0  0  0
    9.9999    4.2894   -1.7847 H   0  0  0  0  0
    9.7563    5.1565   -0.2721 H   0  0  0  0  0
    1.0204    3.9628    1.0103 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  6  7  2  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 24  1  0  0  0
 10 11  2  0  0  0
 10 25  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 13 27  1  0  0  0
 14 15  1  0  0  0
 14 28  1  0  0  0
 14 29  1  0  0  0
 15 16  1  0  0  0
 15 30  1  0  0  0
 15 31  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 16 33  1  0  0  0
 17 18  3  0  0  0
 19 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL53013

>  <PubChem CID>
15747278

>  <Formula>
C14H15NO4

>  <Molecular Weight>
261.277000

>  <IUPAC Name>
5-(4-acetyl-2-formyl-5-hydroxyphenoxy)pentanenitrile

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)C1=C(C=C(C(=C1)C=O)OCCCCC#N)O

>  <Isomeric SMILES>
CC(=O)C1=C(C=C(C(=C1)C=O)OCCCCC#N)O

>  <InChI Std. ID>
InChI=1S/C14H15NO4/c1-10(17)12-7-11(9-16)14(8-13(12)18)19-6-4-2-3-5-15/h7-9,18H,2-4,6H2,1H3

>  <InChI Key>
CRWJZSRHRSYRKS-UHFFFAOYSA-N

