
 CHEMBL603635

 66 70  0  0  0  0  0  0  0  0999 V2000
    2.9035    0.6980   -2.7279 C   0  0  0  0  0
    2.1296    0.7000   -1.5320 O   0  0  0  0  0
    2.0021    1.9211   -0.9201 C   0  0  0  0  0
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    4.1247    5.0022   -0.0766 C   0  0  0  0  0
    4.7320    5.5156   -1.3537 C   0  0  0  0  0
    5.6817    4.9876   -2.1481 C   0  0  0  0  0
    5.8501    5.9580   -3.2596 C   0  0  0  0  0
    6.6519    5.8727   -4.1718 O   0  0  0  0  0
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    3.5176    8.8570   -0.5242 C   0  0  0  0  0
    3.8036    9.9864    0.2514 C   0  0  0  0  0
    5.1205   10.3288    0.5593 C   0  0  0  0  0
    6.1530    9.5101    0.1129 C   0  0  0  0  0
    5.8703    8.3812   -0.6668 C   0  0  0  0  0
    5.2613   11.4514    1.3255 O   0  0  0  0  0
    6.4922   12.1763    1.2347 C   0  0  0  0  0
    6.5061   13.0600   -0.0011 C   0  0  0  0  0
    8.2022   14.0000   -0.1359 Br  0  0  0  0  0
    2.8998    6.7105   -2.2277 O   0  0  0  0  0
    6.3800    3.6912   -2.0856 C   0  0  0  0  0
    6.7755    3.1054   -0.8728 C   0  0  0  0  0
    7.2842    1.8206   -0.8930 C   0  0  0  0  0
    7.4792    1.1310   -2.0637 C   0  0  0  0  0
    7.1861    1.6922   -3.2822 C   0  0  0  0  0
    6.6209    2.9736   -3.2858 C   0  0  0  0  0
    7.9639   -0.1210   -1.8564 O   0  0  0  0  0
    7.9524   -0.1775   -0.4149 C   0  0  0  0  0
    7.6187    1.0847    0.2016 O   0  0  0  0  0
    3.9738    0.7080   -2.5013 H   0  0  0  0  0
    2.6325    1.5304   -3.3863 H   0  0  0  0  0
    2.6893   -0.2342   -3.2592 H   0  0  0  0  0
    4.0367    2.5251   -1.2412 H   0  0  0  0  0
    1.6048    5.3671    0.8351 H   0  0  0  0  0
    0.7180   -0.0868    0.6390 H   0  0  0  0  0
    0.0494   -0.4802   -0.9922 H   0  0  0  0  0
   -1.0160   -0.3270    0.4019 H   0  0  0  0  0
   -1.8815    5.0907    1.7355 H   0  0  0  0  0
   -0.6541    5.8444    0.7138 H   0  0  0  0  0
   -0.2183    5.1645    2.3309 H   0  0  0  0  0
    4.8692    4.4982    0.5444 H   0  0  0  0  0
    3.8297    5.8587    0.5436 H   0  0  0  0  0
    2.4747    8.6340   -0.7415 H   0  0  0  0  0
    2.9886   10.6118    0.6097 H   0  0  0  0  0
    7.1912    9.7045    0.3585 H   0  0  0  0  0
    6.7068    7.7735   -1.0090 H   0  0  0  0  0
    7.3689   11.5247    1.3042 H   0  0  0  0  0
    6.5390   12.8120    2.1275 H   0  0  0  0  0
    5.7172   13.8169    0.0424 H   0  0  0  0  0
    6.3808   12.4895   -0.9252 H   0  0  0  0  0
    2.7179    7.4922   -2.7754 H   0  0  0  0  0
    6.6731    3.6076    0.0802 H   0  0  0  0  0
    7.3628    1.1534   -4.2066 H   0  0  0  0  0
    6.3531    3.4013   -4.2520 H   0  0  0  0  0
    7.2142   -0.9266   -0.1019 H   0  0  0  0  0
    8.9416   -0.4905   -0.0648 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
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  3  4  2  0  0  0
  4  5  1  0  0  0
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  5  6  2  0  0  0
  5 13  1  0  0  0
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  7  8  2  0  0  0
  7 11  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL603635

>  <PubChem CID>
46228116

>  <Formula>
C29H27BrO9

>  <Molecular Weight>
599.430000

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

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC(=CC(=C1OC)OC)CC2=C(C(=O)OC2(C3=CC=C(C=C3)OCCBr)O)C4=CC5=C(C=C4)OCO5

>  <Isomeric SMILES>
COC1=CC(=CC(=C1OC)OC)CC2=C(C(=O)OC2(C3=CC=C(C=C3)OCCBr)O)C4=CC5=C(C=C4)OCO5

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

>  <InChI Key>
NJYBLOBYXABWFX-UHFFFAOYSA-N

