
 CHEMBL3287706

 48 49  0  0  0  0  0  0  0  0999 V2000
    5.5163    3.1647    1.0306 C   0  0  0  0  0
    4.9411    1.7975    0.7519 C   0  0  0  0  0
    3.6223    1.6831    0.2568 C   0  0  0  0  0
    3.1051    0.4263   -0.0652 C   0  0  0  0  0
    3.8715   -0.7227    0.1311 C   0  0  0  0  0
    5.1550   -0.6382    0.6819 C   0  0  0  0  0
    5.6827    0.6216    0.9992 C   0  0  0  0  0
    6.9433    0.6893    1.5300 O   0  0  0  0  0
    5.8831   -1.9235    0.8839 C   0  0  0  0  0
    5.6563   -2.8676    0.1266 O   0  0  0  0  0
    6.8416   -2.0647    2.0358 C   0  0  0  0  0
    2.9291    2.8582    0.1177 O   0  0  0  0  0
    1.5517    2.7830   -0.2491 C   0  0  0  0  0
    0.9583    4.1910   -0.2071 C   0  0  0  0  0
    0.9235    4.7570    1.2131 C   0  0  0  0  0
    0.3666    6.1781    1.2411 C   0  0  0  0  0
    0.3996    6.6287    2.5979 O   0  0  0  0  0
    0.3492    7.9822    2.7837 C   0  0  0  0  0
    0.9127    8.4351    3.9801 C   0  0  0  0  0
    0.9480    9.8052    4.2719 C   0  0  0  0  0
    0.3981   10.7089    3.3681 C   0  0  0  0  0
   -0.1953   10.2605    2.1888 C   0  0  0  0  0
   -0.2238    8.8945    1.8958 C   0  0  0  0  0
    0.4004   12.0280    3.6074 F   0  0  0  0  0
    1.5825   10.3114    5.5077 C   0  0  0  0  0
    1.9663   11.4432    5.7279 O   0  0  0  0  0
    1.7002    9.3505    6.4443 O   0  0  0  0  0
    5.0481    3.9410    0.4183 H   0  0  0  0  0
    6.5815    3.2018    0.7803 H   0  0  0  0  0
    5.3820    3.4190    2.0859 H   0  0  0  0  0
    2.1099    0.3017   -0.4793 H   0  0  0  0  0
    3.4548   -1.6934   -0.1351 H   0  0  0  0  0
    7.1003    1.5689    1.9087 H   0  0  0  0  0
    6.4578   -1.5534    2.9239 H   0  0  0  0  0
    7.8277   -1.6843    1.7595 H   0  0  0  0  0
    6.9364   -3.1252    2.2882 H   0  0  0  0  0
    1.0002    2.1345    0.4426 H   0  0  0  0  0
    1.4661    2.3962   -1.2711 H   0  0  0  0  0
   -0.0579    4.1667   -0.6172 H   0  0  0  0  0
    1.5594    4.8547   -0.8409 H   0  0  0  0  0
    1.9289    4.7597    1.6519 H   0  0  0  0  0
    0.3153    4.1146    1.8621 H   0  0  0  0  0
   -0.6687    6.1839    0.8810 H   0  0  0  0  0
    0.9861    6.8185    0.6006 H   0  0  0  0  0
    1.3423    7.7120    4.6686 H   0  0  0  0  0
   -0.6338   10.9817    1.5053 H   0  0  0  0  0
   -0.7040    8.5703    0.9785 H   0  0  0  0  0
    2.1076    9.8169    7.2046 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 33  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  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 45  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 46  1  0  0  0
 23 47  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3287706

>  <PubChem CID>
90643898

>  <Formula>
C20H21FO6

>  <Molecular Weight>
376.380000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=CC(=C1O)C(=O)C)OCCCCOC2=CC(=C(C=C2)F)C(=O)O

>  <Isomeric SMILES>
CC1=C(C=CC(=C1O)C(=O)C)OCCCCOC2=CC(=C(C=C2)F)C(=O)O

>  <InChI Std. ID>
InChI=1S/C20H21FO6/c1-12-18(8-6-15(13(2)22)19(12)23)27-10-4-3-9-26-14-5-7-17(21)16(11-14)20(24)25/h5-8,11,23H,3-4,9-10H2,1-2H3,(H,24,25)

>  <InChI Key>
DVMQMYPMDYFXOM-UHFFFAOYSA-N

