
 CHEMBL298953

 45 45  0  0  0  0  0  0  0  0999 V2000
    0.7089   -0.3456    0.5369 C   0  0  0  0  0
    2.1347   -0.3993    0.0576 C   0  0  0  0  0
    2.6877   -1.4728   -0.1870 O   0  0  0  0  0
    2.9046    0.8675   -0.1156 C   0  0  0  0  0
    2.3459    2.1140    0.1923 C   0  0  0  0  0
    3.0888    3.3029    0.0308 C   0  0  0  0  0
    4.4056    3.2368   -0.4634 C   0  0  0  0  0
    4.9593    1.9926   -0.7750 C   0  0  0  0  0
    4.2190    0.8237   -0.5962 C   0  0  0  0  0
    4.8628   -0.3428   -0.9210 O   0  0  0  0  0
    5.0590    4.4334   -0.6053 O   0  0  0  0  0
    6.4238    4.3873   -1.0245 C   0  0  0  0  0
    6.9893    5.8038   -0.9515 C   0  0  0  0  0
    8.4593    5.8355   -1.3692 C   0  0  0  0  0
    9.0925    7.2257   -1.2617 C   0  0  0  0  0
    9.2891    7.6824    0.1896 C   0  0  0  0  0
    9.9252    9.0694    0.2973 C   0  0  0  0  0
   11.3222    9.0804   -0.1547 C   0  0  0  0  0
   12.4256    9.0903   -0.5142 N   0  0  0  0  0
    2.4299    4.6266    0.3647 C   0  0  0  0  0
    1.6518    5.1831   -0.7948 C   0  0  0  0  0
    0.3331    5.4192   -0.7838 C   0  0  0  0  0
    0.1085    0.2944   -0.1145 H   0  0  0  0  0
    0.6739    0.0048    1.5715 H   0  0  0  0  0
    0.2813   -1.3525    0.4992 H   0  0  0  0  0
    1.3268    2.1939    0.5619 H   0  0  0  0  0
    5.9674    1.8904   -1.1628 H   0  0  0  0  0
    4.2475   -1.0895   -0.7381 H   0  0  0  0  0
    6.4833    4.0170   -2.0548 H   0  0  0  0  0
    7.0052    3.7412   -0.3557 H   0  0  0  0  0
    6.8608    6.1777    0.0701 H   0  0  0  0  0
    6.3980    6.4692   -1.5928 H   0  0  0  0  0
    8.5359    5.5004   -2.4113 H   0  0  0  0  0
    9.0364    5.1234   -0.7667 H   0  0  0  0  0
    8.4804    7.9551   -1.8053 H   0  0  0  0  0
   10.0660    7.1902   -1.7654 H   0  0  0  0  0
    9.9010    6.9466    0.7267 H   0  0  0  0  0
    8.3187    7.7213    0.6964 H   0  0  0  0  0
    9.8902    9.3910    1.3450 H   0  0  0  0  0
    9.3389    9.7958   -0.2768 H   0  0  0  0  0
    3.1793    5.3617    0.6810 H   0  0  0  0  0
    1.7804    4.4890    1.2394 H   0  0  0  0  0
    2.2232    5.4173   -1.6916 H   0  0  0  0  0
   -0.2794    5.2136    0.0882 H   0  0  0  0  0
   -0.1620    5.8322   -1.6578 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  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 26  1  0  0  0
  6  7  2  0  0  0
  6 20  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
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 15 16  1  0  0  0
 15 35  1  0  0  0
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 16 37  1  0  0  0
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 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
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 20 21  1  0  0  0
 20 41  1  0  0  0
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 22 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL298953

>  <PubChem CID>
14820059

>  <Formula>
C18H23NO3

>  <Molecular Weight>
301.386000

>  <IUPAC Name>
7-(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)heptanenitrile

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C18H23NO3/c1-3-9-15-12-16(14(2)20)17(21)13-18(15)22-11-8-6-4-5-7-10-19/h3,12-13,21H,1,4-9,11H2,2H3

>  <InChI Key>
ACJQPTAZGAAWAF-UHFFFAOYSA-N

