
 CHEMBL51908

 36 36  0  0  0  0  0  0  0  0999 V2000
    0.7011   -0.2339    0.3480 C   0  0  0  0  0
    2.1920   -0.3398    0.1670 C   0  0  0  0  0
    2.7535   -1.4348    0.1065 O   0  0  0  0  0
    3.0140    0.9020    0.0652 C   0  0  0  0  0
    2.4343    2.1729    0.1538 C   0  0  0  0  0
    3.2220    3.3386    0.0471 C   0  0  0  0  0
    4.6104    3.2237   -0.1575 C   0  0  0  0  0
    5.1888    1.9553   -0.2386 C   0  0  0  0  0
    4.3982    0.8101   -0.1289 C   0  0  0  0  0
    5.0646   -0.3843   -0.2289 O   0  0  0  0  0
    5.3005    4.4020   -0.2641 O   0  0  0  0  0
    6.6981    4.3286   -0.5390 C   0  0  0  0  0
    7.2466    5.7530   -0.6393 C   0  0  0  0  0
    7.0110    6.5888    0.6207 C   0  0  0  0  0
    7.7400    6.0571    1.7783 C   0  0  0  0  0
    8.3240    5.6292    2.6863 N   0  0  0  0  0
    2.5395    4.6908    0.1133 C   0  0  0  0  0
    2.0235    5.2432   -1.1914 C   0  0  0  0  0
    2.1452    4.7152   -2.4175 C   0  0  0  0  0
    0.2577    0.3568   -0.4577 H   0  0  0  0  0
    0.4711    0.1999    1.3244 H   0  0  0  0  0
    0.2633   -1.2362    0.3048 H   0  0  0  0  0
    1.3633    2.2901    0.2982 H   0  0  0  0  0
    6.2542    1.8153   -0.3883 H   0  0  0  0  0
    4.4063   -1.1091   -0.1238 H   0  0  0  0  0
    6.8645    3.8228   -1.4979 H   0  0  0  0  0
    7.2179    3.7836    0.2572 H   0  0  0  0  0
    6.7488    6.2618   -1.4745 H   0  0  0  0  0
    8.3172    5.7114   -0.8731 H   0  0  0  0  0
    5.9410    6.6519    0.8477 H   0  0  0  0  0
    7.3499    7.6139    0.4287 H   0  0  0  0  0
    3.2124    5.4281    0.5680 H   0  0  0  0  0
    1.6925    4.6177    0.8086 H   0  0  0  0  0
    1.4949    6.1915   -1.1020 H   0  0  0  0  0
    2.6654    3.7805   -2.6012 H   0  0  0  0  0
    1.7276    5.2228   -3.2819 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 23  1  0  0  0
  6  7  2  0  0  0
  6 17  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 24  1  0  0  0
  9 10  1  0  0  0
 10 25  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 26  1  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 13 29  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 15 16  3  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 19  2  0  0  0
 18 34  1  0  0  0
 19 35  1  0  0  0
 19 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL51908

>  <PubChem CID>
14820061

>  <Formula>
C15H17NO3

>  <Molecular Weight>
259.305000

>  <IUPAC Name>
4-(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)butanenitrile

>  <XlogP>
2.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=O)C1=CC(=C(C=C1O)OCCCC#N)CC=C

>  <Isomeric SMILES>
CC(=O)C1=CC(=C(C=C1O)OCCCC#N)CC=C

>  <InChI Std. ID>
InChI=1S/C15H17NO3/c1-3-6-12-9-13(11(2)17)14(18)10-15(12)19-8-5-4-7-16/h3,9-10,18H,1,4-6,8H2,2H3

>  <InChI Key>
AXDUGIDMCPUJBG-UHFFFAOYSA-N

