
 CHEMBL53774

 48 48  0  0  0  0  0  0  0  0999 V2000
    0.7678   -1.5003   -0.4397 C   0  0  0  0  0
    2.2449   -1.2738   -0.2561 C   0  0  0  0  0
    3.0151   -2.2114   -0.0426 O   0  0  0  0  0
    2.7933    0.1132   -0.3238 C   0  0  0  0  0
    1.9620    1.2169   -0.5555 C   0  0  0  0  0
    2.4892    2.5227   -0.5942 C   0  0  0  0  0
    3.8730    2.7161   -0.4118 C   0  0  0  0  0
    4.7037    1.6181   -0.1889 C   0  0  0  0  0
    4.1663    0.3313   -0.1434 C   0  0  0  0  0
    5.0625   -0.6801    0.0915 O   0  0  0  0  0
    4.2952    4.0148   -0.4552 O   0  0  0  0  0
    5.6957    4.2757   -0.4492 C   0  0  0  0  0
    5.8948    5.7810   -0.6390 C   0  0  0  0  0
    5.2096    6.5956    0.4647 C   0  0  0  0  0
    5.3094    8.1085    0.2538 C   0  0  0  0  0
    6.7271    8.6858    0.2728 C   0  0  0  0  0
    7.5387    8.4093    1.5451 C   0  0  0  0  0
    6.8983    8.8975    2.8464 C   0  0  0  0  0
    6.7454   10.3589    2.8787 C   0  0  0  0  0
    6.6227   11.5109    2.9031 N   0  0  0  0  0
    1.5559    3.6971   -0.8272 C   0  0  0  0  0
    1.7192    4.3253   -2.1840 C   0  0  0  0  0
    0.7757    4.3642   -3.1334 C   0  0  0  0  0
    0.4523   -1.1626   -1.4300 H   0  0  0  0  0
    0.2056   -0.9894    0.3464 H   0  0  0  0  0
    0.5574   -2.5718   -0.3649 H   0  0  0  0  0
    0.8932    1.0887   -0.7035 H   0  0  0  0  0
    5.7722    1.7272   -0.0364 H   0  0  0  0  0
    4.5640   -1.5294    0.1063 H   0  0  0  0  0
    6.1844    3.7476   -1.2768 H   0  0  0  0  0
    6.1364    3.9635    0.5045 H   0  0  0  0  0
    5.4716    6.0772   -1.6069 H   0  0  0  0  0
    6.9683    5.9942   -0.6649 H   0  0  0  0  0
    5.6215    6.3172    1.4411 H   0  0  0  0  0
    4.1433    6.3398    0.4986 H   0  0  0  0  0
    4.7032    8.6078    1.0190 H   0  0  0  0  0
    4.8450    8.3636   -0.7073 H   0  0  0  0  0
    6.6584    9.7693    0.1158 H   0  0  0  0  0
    7.2880    8.3001   -0.5867 H   0  0  0  0  0
    8.5238    8.8799    1.4296 H   0  0  0  0  0
    7.7265    7.3323    1.6287 H   0  0  0  0  0
    7.5355    8.5908    3.6847 H   0  0  0  0  0
    5.9285    8.4146    3.0056 H   0  0  0  0  0
    1.7332    4.4545   -0.0528 H   0  0  0  0  0
    0.5163    3.3755   -0.6826 H   0  0  0  0  0
    2.6765    4.8048   -2.3822 H   0  0  0  0  0
   -0.2021    3.9169   -2.9910 H   0  0  0  0  0
    0.9718    4.8551   -4.0823 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  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 27  1  0  0  0
  6  7  2  0  0  0
  6 21  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  3  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL53774

>  <PubChem CID>
14820079

>  <Formula>
C19H25NO3

>  <Molecular Weight>
315.413000

>  <IUPAC Name>
8-(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)octanenitrile

>  <XlogP>
4.700

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C19H25NO3/c1-3-10-16-13-17(15(2)21)18(22)14-19(16)23-12-9-7-5-4-6-8-11-20/h3,13-14,22H,1,4-10,12H2,2H3

>  <InChI Key>
BSOSPOXMOADWHG-UHFFFAOYSA-N

