
 CHEMBL2048618

 65 67  0  0  0  0  0  0  0  0999 V2000
    7.1313    0.7575    6.2193 C   0  0  0  0  0
    6.5908    1.6468    5.1176 C   0  0  0  0  0
    7.2110    1.2715    3.8893 O   0  0  0  0  0
    6.7857    2.1068    2.8119 C   0  0  0  0  0
    7.4167    1.6157    1.5106 C   0  0  0  0  0
    6.9729    2.3815    0.3882 O   0  0  0  0  0
    7.4974    3.6356    0.2448 C   0  0  0  0  0
    6.6363    4.5787   -0.3103 C   0  0  0  0  0
    7.0533    5.9003   -0.5395 C   0  0  0  0  0
    8.3739    6.2900   -0.2044 C   0  0  0  0  0
    9.2481    5.3231    0.3533 C   0  0  0  0  0
    8.8023    4.0025    0.5570 C   0  0  0  0  0
   10.6778    5.6566    0.7005 C   0  0  0  0  0
    8.8314    7.6705   -0.4534 C   0  0  0  0  0
    8.4515    8.7200    0.3993 C   0  0  0  0  0
    8.8414   10.0452    0.1449 C   0  0  0  0  0
    9.6597   10.3091   -0.9603 C   0  0  0  0  0
   10.0577    9.2756   -1.8077 C   0  0  0  0  0
    9.6391    7.9678   -1.5605 C   0  0  0  0  0
    8.3932   11.1583    1.0602 C   0  0  0  0  0
    9.3219   11.3447    2.1256 O   0  0  0  0  0
   10.3206   12.2663    1.9964 C   0  0  0  0  0
   11.3820   12.0924    2.8857 C   0  0  0  0  0
   12.4584   12.9733    2.8738 C   0  0  0  0  0
   12.5067   14.0478    1.9846 C   0  0  0  0  0
   11.4327   14.2325    1.1072 C   0  0  0  0  0
   10.3456   13.3481    1.1150 C   0  0  0  0  0
   13.6667   15.0072    2.0005 C   0  0  0  0  0
   13.4654   16.1149    3.0243 C   0  0  0  0  0
   14.6256   17.0614    2.9837 C   0  0  0  0  0
   15.6609   16.9665    3.6222 O   0  0  0  0  0
   14.4500   18.0643    2.1036 O   0  0  0  0  0
   13.4607   12.7837    3.7437 F   0  0  0  0  0
    6.0618    6.8729   -1.1254 C   0  0  0  0  0
    6.6719    1.0045    7.1805 H   0  0  0  0  0
    8.2169    0.8710    6.3072 H   0  0  0  0  0
    6.9381   -0.2966    5.9949 H   0  0  0  0  0
    6.8139    2.6955    5.3426 H   0  0  0  0  0
    5.5058    1.5195    5.0348 H   0  0  0  0  0
    7.0798    3.1426    3.0155 H   0  0  0  0  0
    5.6928    2.0810    2.7232 H   0  0  0  0  0
    7.0883    0.5837    1.3357 H   0  0  0  0  0
    8.5075    1.5485    1.5804 H   0  0  0  0  0
    5.6235    4.2741   -0.5666 H   0  0  0  0  0
    9.5063    3.2710    0.9407 H   0  0  0  0  0
   11.1302    4.8737    1.3190 H   0  0  0  0  0
   10.7358    6.5855    1.2764 H   0  0  0  0  0
   11.2753    5.7503   -0.2117 H   0  0  0  0  0
    7.8337    8.4987    1.2686 H   0  0  0  0  0
    9.9948   11.3218   -1.1700 H   0  0  0  0  0
   10.6922    9.4879   -2.6643 H   0  0  0  0  0
    9.9460    7.1731   -2.2374 H   0  0  0  0  0
    7.4409   10.8708    1.5234 H   0  0  0  0  0
    8.1584   12.0667    0.4979 H   0  0  0  0  0
   11.3781   11.2671    3.5910 H   0  0  0  0  0
   11.4282   15.0719    0.4145 H   0  0  0  0  0
    9.5326   13.5540    0.4282 H   0  0  0  0  0
   13.8022   15.4345    0.9983 H   0  0  0  0  0
   14.5951   14.4593    2.2079 H   0  0  0  0  0
   13.3853   15.7155    4.0423 H   0  0  0  0  0
   12.5399   16.6740    2.8408 H   0  0  0  0  0
   15.2761   18.5884    2.1736 H   0  0  0  0  0
    6.4896    7.3976   -1.9853 H   0  0  0  0  0
    5.7514    7.5986   -0.3671 H   0  0  0  0  0
    5.1618    6.3599   -1.4816 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 45  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 18 19  2  0  0  0
 18 51  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 33  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 57  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 62  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
 34 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2048618

>  <PubChem CID>
57413373

>  <Formula>
C28H31FO5

>  <Molecular Weight>
466.549000

>  <IUPAC Name>
3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOCCOC1=CC(=C(C(=C1)C)C2=CC(=CC=C2)COC3=CC(=C(C=C3)CCC(=O)O)F)C

>  <Isomeric SMILES>
CCOCCOC1=CC(=C(C(=C1)C)C2=CC(=CC=C2)COC3=CC(=C(C=C3)CCC(=O)O)F)C

>  <InChI Std. ID>
InChI=1S/C28H31FO5/c1-4-32-12-13-33-25-14-19(2)28(20(3)15-25)23-7-5-6-21(16-23)18-34-24-10-8-22(26(29)17-24)9-11-27(30)31/h5-8,10,14-17H,4,9,11-13,18H2,1-3H3,(H,30,31)

>  <InChI Key>
MZINVQIEUWFFRN-UHFFFAOYSA-N

