77137009
  -OEChem-04232403222D

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    7.0213    2.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9994    2.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    2.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    1.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4223   -1.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4033    0.5128    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7123    1.4638    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4092    0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942   -0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6904    1.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3596    0.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505   -0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276   -0.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7355   -0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133   -0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0779    0.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942    0.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7560   -0.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544   -2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0552    0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1235   -2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4762   -2.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7272   -0.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7046    0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766   -0.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0099    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5468   -0.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7125   -0.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255   -0.8517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6064    2.8756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094    2.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5371   -1.3946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5798    0.9344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8208    1.1778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6627   -3.2905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5842   -2.4608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2779    2.2513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5379   -0.7271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4195    1.2165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
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  3  9  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
77137009

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
798

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAA0YIAAAAAAAEiRQAAAGgAACAAADESAmAAyDoAABgCIAqBSAAICCAAkIAAIiAFGCMgdJzaGNR6CeWCl4BUPuQfI7PzOoAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3,8,10a-tetrahydroxy-2,5a-bis(3-methylbut-2-enyl)benzofuro[3,2-b]chromen-11-one

> <PUBCHEM_IUPAC_CAS_NAME>
1,3,8,10a-tetrahydroxy-2,5a-bis(3-methylbut-2-enyl)-11-benzofuro[3,2-b][1]benzopyranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3,8,10<I>a</I>-tetrahydroxy-2,5<I>a</I>-bis(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one

> <PUBCHEM_IUPAC_NAME>
1,3,8,10a-tetrahydroxy-2,5a-bis(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5a-bis(3-methylbut-2-enyl)-1,3,8,10a-tetrakis(oxidanyl)-[1]benzofuro[3,2-b]chromen-11-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3,8,10a-tetrahydroxy-2,5a-bis(3-methylbut-2-enyl)benzofuro[3,2-b]chromen-11-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26O7/c1-13(2)5-7-16-18(27)12-20-21(22(16)28)23(29)25(30)24(31-20,10-9-14(3)4)17-8-6-15(26)11-19(17)32-25/h5-6,8-9,11-12,26-28,30H,7,10H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
KDTSLDXCGUETMJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
438.16785316

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26O7

> <PUBCHEM_MOLECULAR_WEIGHT>
438.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC1=C(C2=C(C=C1O)OC3(C4=C(C=C(C=C4)O)OC3(C2=O)O)CC=C(C)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC1=C(C2=C(C=C1O)OC3(C4=C(C=C(C=C4)O)OC3(C2=O)O)CC=C(C)C)O)C

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.16785316

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  16  8
13  18  8
14  15  8
14  19  8
15  20  8
16  21  8
18  23  8
19  22  8
20  24  8
21  23  8
22  24  8
9  3  3
8  11  3

$$$$
