
 CHEMBL594265

 66 70  0  0  0  0  0  0  0  0999 V2000
    0.1365    0.8383   -0.4347 C   0  0  0  0  0
    1.2343    1.0716    0.4395 O   0  0  0  0  0
    2.1117    2.0472    0.0563 C   0  0  0  0  0
    3.3730    1.9716    0.6430 C   0  0  0  0  0
    4.3645    2.9023    0.3204 C   0  0  0  0  0
    4.1177    3.9409   -0.5947 C   0  0  0  0  0
    2.8195    4.0376   -1.1301 C   0  0  0  0  0
    1.8314    3.0936   -0.8194 C   0  0  0  0  0
    5.2125    4.9459   -0.9416 C   0  0  0  0  0
    5.1923    5.4702   -2.3409 C   0  0  0  0  0
    5.0449    6.8042   -2.3244 C   0  0  0  0  0
    4.9621    7.1934   -0.8990 C   0  0  0  0  0
    4.8362    8.3327   -0.4805 O   0  0  0  0  0
    5.0287    6.0889   -0.1190 O   0  0  0  0  0
    4.9822    7.7520   -3.4404 C   0  0  0  0  0
    4.1240    7.5418   -4.5309 C   0  0  0  0  0
    4.1564    8.4452   -5.5734 C   0  0  0  0  0
    4.9696    9.5516   -5.5520 C   0  0  0  0  0
    5.7928    9.8201   -4.4830 C   0  0  0  0  0
    5.7980    8.9076   -3.4215 C   0  0  0  0  0
    4.8528   10.3038   -6.6777 O   0  0  0  0  0
    3.9002    9.5232   -7.4286 C   0  0  0  0  0
    3.4250    8.3603   -6.7168 O   0  0  0  0  0
    5.2637    4.5511   -3.5277 C   0  0  0  0  0
    6.5562    3.7939   -3.6990 C   0  0  0  0  0
    7.6196    4.3597   -4.3989 C   0  0  0  0  0
    8.7870    3.6241   -4.6006 C   0  0  0  0  0
    8.9466    2.3249   -4.0764 C   0  0  0  0  0
    7.8818    1.7565   -3.3518 C   0  0  0  0  0
    6.7044    2.5017   -3.1684 C   0  0  0  0  0
    8.0595    0.5354   -2.7550 O   0  0  0  0  0
    6.9377   -0.3500   -2.6511 C   0  0  0  0  0
    6.7514   -1.1272   -3.9420 C   0  0  0  0  0
    5.2011   -2.2916   -3.8121 Br  0  0  0  0  0
   10.1766    1.7673   -4.3212 O   0  0  0  0  0
   10.3222    0.3605   -4.2144 C   0  0  0  0  0
    9.7821    4.2626   -5.3000 O   0  0  0  0  0
    9.9451    3.7033   -6.6040 C   0  0  0  0  0
    6.4856    4.3889   -0.6485 O   0  0  0  0  0
   -0.3876   -0.0547   -0.0806 H   0  0  0  0  0
    0.4795    0.6414   -1.4564 H   0  0  0  0  0
   -0.5734    1.6708   -0.4104 H   0  0  0  0  0
    3.5907    1.1790    1.3549 H   0  0  0  0  0
    5.3391    2.8115    0.7987 H   0  0  0  0  0
    2.5538    4.8527   -1.8000 H   0  0  0  0  0
    0.8477    3.2159   -1.2607 H   0  0  0  0  0
    3.4472    6.6962   -4.5794 H   0  0  0  0  0
    6.4186   10.7055   -4.4652 H   0  0  0  0  0
    6.4480    9.1094   -2.5702 H   0  0  0  0  0
    3.0421   10.1574   -7.6775 H   0  0  0  0  0
    4.3759    9.1925   -8.3597 H   0  0  0  0  0
    5.0943    5.0940   -4.4628 H   0  0  0  0  0
    4.4347    3.8339   -3.4900 H   0  0  0  0  0
    7.5472    5.3636   -4.8114 H   0  0  0  0  0
    5.8891    2.1147   -2.5645 H   0  0  0  0  0
    6.0184    0.1475   -2.3311 H   0  0  0  0  0
    7.1774   -1.0510   -1.8423 H   0  0  0  0  0
    7.6163   -1.7635   -4.1514 H   0  0  0  0  0
    6.5919   -0.4712   -4.8018 H   0  0  0  0  0
   10.3911    0.0512   -3.1676 H   0  0  0  0  0
   11.2689    0.0894   -4.6926 H   0  0  0  0  0
    9.5289   -0.1716   -4.7485 H   0  0  0  0  0
    9.7982    4.5040   -7.3358 H   0  0  0  0  0
    9.2419    2.8946   -6.8382 H   0  0  0  0  0
   10.9686    3.3303   -6.7027 H   0  0  0  0  0
    7.1453    4.8230   -1.2119 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  5  6  2  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 45  1  0  0  0
  8 46  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 24  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 23  1  0  0  0
 17 18  2  0  0  0
 18 21  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 37  1  0  0  0
 28 29  1  0  0  0
 28 35  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 30 55  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 56  1  0  0  0
 32 57  1  0  0  0
 33 34  1  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
 35 36  1  0  0  0
 36 60  1  0  0  0
 36 61  1  0  0  0
 36 62  1  0  0  0
 37 38  1  0  0  0
 38 63  1  0  0  0
 38 64  1  0  0  0
 38 65  1  0  0  0
 39 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL594265

>  <PubChem CID>
46228086

>  <Formula>
C29H27BrO9

>  <Molecular Weight>
599.430000

>  <IUPAC Name>
3-(1,3-benzodioxol-5-yl)-4-[[3-(2-bromoethoxy)-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2(C(=C(C(=O)O2)C3=CC4=C(C=C3)OCO4)CC5=CC(=C(C(=C5)OCCBr)OC)OC)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2(C(=C(C(=O)O2)C3=CC4=C(C=C3)OCO4)CC5=CC(=C(C(=C5)OCCBr)OC)OC)O

>  <InChI Std. ID>
InChI=1S/C29H27BrO9/c1-33-20-7-5-19(6-8-20)29(32)21(12-17-13-24(34-2)27(35-3)25(14-17)36-11-10-30)26(28(31)39-29)18-4-9-22-23(15-18)38-16-37-22/h4-9,13-15,32H,10-12,16H2,1-3H3

>  <InChI Key>
GEKSWALNDXSWLV-UHFFFAOYSA-N

