
 CHEMBL10781

 67 71  0  0  0  0  0  0  0  0999 V2000
    0.4303    3.0012    2.3113 C   0  0  0  0  0
    0.3853    4.4114    2.1123 O   0  0  0  0  0
    1.5210    4.9768    1.6062 C   0  0  0  0  0
    1.3520    6.2308    1.0210 C   0  0  0  0  0
    2.4288    6.8804    0.4050 C   0  0  0  0  0
    3.7123    6.3033    0.3854 C   0  0  0  0  0
    3.8776    5.0886    1.0678 C   0  0  0  0  0
    2.7939    4.4147    1.6475 C   0  0  0  0  0
    4.8805    6.9512   -0.3583 C   0  0  0  0  0
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    4.0952    9.6868   -2.2875 O   0  0  0  0  0
    4.5977    8.3400   -0.5189 O   0  0  0  0  0
    5.0030    7.4634   -4.0763 C   0  0  0  0  0
    4.0417    6.9003   -4.9241 C   0  0  0  0  0
    4.2488    7.0023   -6.2853 C   0  0  0  0  0
    5.3541    7.6305   -6.8112 C   0  0  0  0  0
    6.3194    8.2058   -6.0043 C   0  0  0  0  0
    6.1406    8.1060   -4.6199 C   0  0  0  0  0
    7.3749    8.8094   -6.6242 O   0  0  0  0  0
    8.0839    9.7753   -5.8558 C   0  0  0  0  0
    5.3421    7.6256   -8.1759 O   0  0  0  0  0
    4.1016    6.9449   -8.4405 C   0  0  0  0  0
    3.4087    6.5268   -7.2451 O   0  0  0  0  0
    5.7958    5.1533   -2.0757 C   0  0  0  0  0
    5.0121    3.9074   -1.7413 C   0  0  0  0  0
    5.5527    2.9463   -0.8773 C   0  0  0  0  0
    4.7991    1.8465   -0.4451 C   0  0  0  0  0
    3.4788    1.6877   -0.8977 C   0  0  0  0  0
    2.9409    2.6229   -1.8086 C   0  0  0  0  0
    3.7268    3.6983   -2.2506 C   0  0  0  0  0
    1.6376    2.4464   -2.2034 O   0  0  0  0  0
    0.9444    3.6040   -2.6596 C   0  0  0  0  0
    2.7024    0.7264   -0.2931 O   0  0  0  0  0
    2.0248   -0.1396   -1.1988 C   0  0  0  0  0
    5.4549    1.0775    0.4833 O   0  0  0  0  0
    5.1268   -0.3052    0.5127 C   0  0  0  0  0
    6.0861    6.8486    0.3802 O   0  0  0  0  0
   -0.5830    2.6670    2.5541 H   0  0  0  0  0
    1.0751    2.7466    3.1582 H   0  0  0  0  0
    0.7449    2.4779    1.4019 H   0  0  0  0  0
    0.3740    6.6987    1.0283 H   0  0  0  0  0
    2.2389    7.8494   -0.0560 H   0  0  0  0  0
    4.8589    4.6216    1.1275 H   0  0  0  0  0
    2.9800    3.4523    2.1079 H   0  0  0  0  0
    3.1488    6.4207   -4.5426 H   0  0  0  0  0
    6.8730    8.5270   -3.9368 H   0  0  0  0  0
    8.7747   10.2941   -6.5263 H   0  0  0  0  0
    8.6786    9.2937   -5.0741 H   0  0  0  0  0
    7.4055   10.5225   -5.4309 H   0  0  0  0  0
    3.4470    7.6155   -9.0101 H   0  0  0  0  0
    4.3108    6.0587   -9.0493 H   0  0  0  0  0
    6.7618    5.1343   -1.5514 H   0  0  0  0  0
    6.0556    5.0959   -3.1410 H   0  0  0  0  0
    6.5591    3.0734   -0.4796 H   0  0  0  0  0
    3.3301    4.4154   -2.9620 H   0  0  0  0  0
    1.0958    4.4588   -1.9933 H   0  0  0  0  0
   -0.1236    3.3711   -2.6635 H   0  0  0  0  0
    1.2375    3.8460   -3.6854 H   0  0  0  0  0
    2.6046   -0.3297   -2.1099 H   0  0  0  0  0
    1.0308    0.2481   -1.4367 H   0  0  0  0  0
    1.8817   -1.0966   -0.6888 H   0  0  0  0  0
    4.2378   -0.4815    1.1257 H   0  0  0  0  0
    5.9574   -0.8305    0.9948 H   0  0  0  0  0
    5.0131   -0.7243   -0.4933 H   0  0  0  0  0
    5.8273    6.9501    1.3113 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 26  1  0  0  0
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 15 16  2  0  0  0
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 21 22  1  0  0  0
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 27 28  2  0  0  0
 28 29  1  0  0  0
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 29 30  2  0  0  0
 29 37  1  0  0  0
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 31 33  1  0  0  0
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 33 34  1  0  0  0
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 38 65  1  0  0  0
 38 66  1  0  0  0
 39 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL10781

>  <PubChem CID>
10530409

>  <Formula>
C29H28O10

>  <Molecular Weight>
536.533000

>  <IUPAC Name>
5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one

>  <XlogP>
3.9

>  <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)OC)OCO4)CC5=CC(=C(C(=C5)OC)OC)OC)O

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

>  <InChI Std. ID>
InChI=1S/C29H28O10/c1-32-19-8-6-18(7-9-19)29(31)20(10-16-11-21(33-2)26(36-5)22(12-16)34-3)25(28(30)39-29)17-13-23(35-4)27-24(14-17)37-15-38-27/h6-9,11-14,31H,10,15H2,1-5H3

>  <InChI Key>
ABTJDYUDDLHWCG-UHFFFAOYSA-N

