
 CHEMBL3287721

 54 55  0  0  0  0  0  0  0  0999 V2000
    4.6502   -0.8608    3.0208 C   0  0  0  0  0
    5.9996   -0.1848    3.2260 C   0  0  0  0  0
    6.9483   -0.3867    2.0474 C   0  0  0  0  0
    6.4523    0.3120    0.7965 C   0  0  0  0  0
    5.7557   -0.2860   -0.0277 O   0  0  0  0  0
    6.7127    1.7656    0.5776 C   0  0  0  0  0
    5.8296    2.5129   -0.2233 C   0  0  0  0  0
    6.0281    3.8880   -0.4403 C   0  0  0  0  0
    7.1345    4.5220    0.1575 C   0  0  0  0  0
    8.0248    3.7756    0.9347 C   0  0  0  0  0
    7.8160    2.4073    1.1458 C   0  0  0  0  0
    7.2395    5.8711   -0.0592 O   0  0  0  0  0
    8.4611    6.5153    0.3008 C   0  0  0  0  0
    8.3387    7.9863   -0.0902 C   0  0  0  0  0
    9.6291    8.7600    0.1858 C   0  0  0  0  0
    9.5254   10.2126   -0.2794 C   0  0  0  0  0
    8.6065   10.9109    0.5636 O   0  0  0  0  0
    8.4356   12.2429    0.2982 C   0  0  0  0  0
    7.9681   13.0108    1.3694 C   0  0  0  0  0
    7.7532   14.3891    1.2176 C   0  0  0  0  0
    7.9666   14.9815   -0.0241 C   0  0  0  0  0
    8.4136   14.2191   -1.1006 C   0  0  0  0  0
    8.6531   12.8518   -0.9392 C   0  0  0  0  0
    7.7215   16.2821   -0.2382 F   0  0  0  0  0
    7.2923   15.1566    2.3895 C   0  0  0  0  0
    6.7261   14.6884    3.3595 O   0  0  0  0  0
    7.6357   16.4529    2.3402 O   0  0  0  0  0
    5.0487    4.6901   -1.2587 C   0  0  0  0  0
    4.7321    1.9329   -0.8135 O   0  0  0  0  0
    4.0379   -0.7636    3.9229 H   0  0  0  0  0
    4.7726   -1.9277    2.8080 H   0  0  0  0  0
    4.0970   -0.4056    2.1936 H   0  0  0  0  0
    6.4641   -0.6040    4.1263 H   0  0  0  0  0
    5.8418    0.8836    3.4126 H   0  0  0  0  0
    7.0520   -1.4542    1.8167 H   0  0  0  0  0
    7.9541   -0.0506    2.3087 H   0  0  0  0  0
    8.8900    4.2327    1.4044 H   0  0  0  0  0
    8.5419    1.8739    1.7505 H   0  0  0  0  0
    9.2966    6.0556   -0.2413 H   0  0  0  0  0
    8.6280    6.4439    1.3814 H   0  0  0  0  0
    7.4985    8.4348    0.4543 H   0  0  0  0  0
    8.0770    8.0559   -1.1537 H   0  0  0  0  0
   10.4614    8.2782   -0.3403 H   0  0  0  0  0
    9.8466    8.7284    1.2600 H   0  0  0  0  0
    9.1895   10.2231   -1.3219 H   0  0  0  0  0
   10.5135   10.6829   -0.2061 H   0  0  0  0  0
    7.7847   12.5335    2.3307 H   0  0  0  0  0
    8.5623   14.6945   -2.0649 H   0  0  0  0  0
    8.9829   12.2894   -1.8062 H   0  0  0  0  0
    7.3006   16.8320    3.1787 H   0  0  0  0  0
    4.4491    4.0605   -1.9232 H   0  0  0  0  0
    5.5720    5.4027   -1.9052 H   0  0  0  0  0
    4.3713    5.2370   -0.5956 H   0  0  0  0  0
    4.8190    0.9563   -0.7339 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8  9  2  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 37  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 49  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 50  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
 29 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3287721

>  <PubChem CID>
90643886

>  <Formula>
C22H25FO6

>  <Molecular Weight>
404.434000

>  <IUPAC Name>
5-[4-(4-butanoyl-3-hydroxy-2-methylphenoxy)butoxy]-2-fluorobenzoic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCC(=O)C1=C(C(=C(C=C1)OCCCCOC2=CC(=C(C=C2)F)C(=O)O)C)O

>  <Isomeric SMILES>
CCCC(=O)C1=C(C(=C(C=C1)OCCCCOC2=CC(=C(C=C2)F)C(=O)O)C)O

>  <InChI Std. ID>
InChI=1S/C22H25FO6/c1-3-6-19(24)16-8-10-20(14(2)21(16)25)29-12-5-4-11-28-15-7-9-18(23)17(13-15)22(26)27/h7-10,13,25H,3-6,11-12H2,1-2H3,(H,26,27)

>  <InChI Key>
DTKQPIBBUQRAQX-UHFFFAOYSA-N

