
 CHEMBL594482

 66 70  0  0  0  0  0  0  0  0999 V2000
   -0.0310    0.8942   -0.5212 C   0  0  0  0  0
    1.0306    1.1526    0.3902 O   0  0  0  0  0
    1.9262    2.1137    0.0099 C   0  0  0  0  0
    3.1770    2.0325    0.6182 C   0  0  0  0  0
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    3.9571    3.9881   -0.6184 C   0  0  0  0  0
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    4.7940    7.2341   -0.9308 C   0  0  0  0  0
    4.6424    8.3738   -0.5266 O   0  0  0  0  0
    4.8497    6.1386   -0.1380 O   0  0  0  0  0
    4.8944    7.7750   -3.4727 C   0  0  0  0  0
    4.0828    7.5504   -4.5952 C   0  0  0  0  0
    4.1544    8.4421   -5.6457 C   0  0  0  0  0
    4.9595    9.5539   -5.6007 C   0  0  0  0  0
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    4.8893   10.2915   -6.7404 O   0  0  0  0  0
    3.9792    9.4928   -7.5247 C   0  0  0  0  0
    3.4774    8.3378   -6.8203 O   0  0  0  0  0
    5.1852    4.5730   -3.5288 C   0  0  0  0  0
    6.4859    3.8239   -3.6766 C   0  0  0  0  0
    7.5233    4.3415   -4.4506 C   0  0  0  0  0
    8.6905    3.5999   -4.6274 C   0  0  0  0  0
    8.8791    2.3484   -4.0044 C   0  0  0  0  0
    7.8406    1.8299   -3.2097 C   0  0  0  0  0
    6.6609    2.5764   -3.0557 C   0  0  0  0  0
    8.0434    0.6593   -2.5260 O   0  0  0  0  0
    6.9300   -0.2114   -2.3119 C   0  0  0  0  0
    6.6598   -1.0744   -3.5326 C   0  0  0  0  0
    5.5749   -1.8596   -3.2968 F   0  0  0  0  0
   10.1070    1.7837   -4.2433 O   0  0  0  0  0
   10.2894    0.4008   -3.9885 C   0  0  0  0  0
    9.6746    4.1798   -5.3918 O   0  0  0  0  0
    9.7479    3.5768   -6.6852 C   0  0  0  0  0
    6.3261    4.4416   -0.6090 O   0  0  0  0  0
   -0.5808    0.0240   -0.1522 H   0  0  0  0  0
    0.3548    0.6507   -1.5156 H   0  0  0  0  0
   -0.7320    1.7335   -0.5637 H   0  0  0  0  0
    3.3752    1.2438    1.3403 H   0  0  0  0  0
    5.1449    2.8603    0.8050 H   0  0  0  0  0
    2.4214    4.9021   -1.8579 H   0  0  0  0  0
    0.6939    3.2822   -1.3365 H   0  0  0  0  0
    3.4118    6.6996   -4.6638 H   0  0  0  0  0
    6.3503   10.7306   -4.4639 H   0  0  0  0  0
    6.3109    9.1523   -2.5548 H   0  0  0  0  0
    3.1305   10.1179   -7.8242 H   0  0  0  0  0
    4.5017    9.1529   -8.4269 H   0  0  0  0  0
    5.0220    5.1070   -4.4698 H   0  0  0  0  0
    4.3637    3.8461   -3.4977 H   0  0  0  0  0
    7.4301    5.3118   -4.9355 H   0  0  0  0  0
    5.8630    2.2272   -2.4064 H   0  0  0  0  0
    6.0228    0.2950   -1.9766 H   0  0  0  0  0
    7.2016   -0.8701   -1.4792 H   0  0  0  0  0
    7.5136   -1.7232   -3.7509 H   0  0  0  0  0
    6.4602   -0.4711   -4.4238 H   0  0  0  0  0
   10.3930    0.2107   -2.9172 H   0  0  0  0  0
   11.2296    0.0997   -4.4620 H   0  0  0  0  0
    9.4958   -0.2022   -4.4387 H   0  0  0  0  0
    9.2512    4.2326   -7.4070 H   0  0  0  0  0
    9.2967    2.5791   -6.7428 H   0  0  0  0  0
   10.8022    3.4947   -6.9639 H   0  0  0  0  0
    7.0012    4.8882   -1.1443 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
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  6  7  1  0  0  0
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  7  8  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL594482

>  <PubChem CID>
45257114

>  <Formula>
C29H27FO9

>  <Molecular Weight>
538.524000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

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

>  <InChI Std. ID>
InChI=1S/C29H27FO9/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>
LJYBPMRPPBTBRX-UHFFFAOYSA-N

