69783898
  -OEChem-05082411412D

 59 62  0     0  0  0  0  0  0999 V2000
    3.5301    0.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817    3.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    3.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602    4.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622    7.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981    7.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   14.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622    2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702    2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622    3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    4.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942    2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942    3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    9.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   11.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   10.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   10.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    8.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962    8.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962    7.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    7.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   12.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   12.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    7.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   13.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   13.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   13.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331    0.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284    2.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    3.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    1.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    4.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5312    2.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    4.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932   10.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3331   10.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272    9.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3331    9.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1991   12.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932   12.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    6.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1991   13.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932   13.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972    3.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622    6.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981    6.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3331   15.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 45  1  0  0  0  0
  3 12  2  0  0  0  0
  4 18  1  0  0  0  0
  4 47  1  0  0  0  0
  5 23  1  0  0  0  0
  5 56  1  0  0  0  0
  6 30  1  0  0  0  0
  6 57  1  0  0  0  0
  7 31  1  0  0  0  0
  7 58  1  0  0  0  0
  8 37  1  0  0  0  0
  8 59  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 27  1  0  0  0  0
 25 32  2  0  0  0  0
 25 33  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
 27 48  1  0  0  0  0
 28 31  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  2  0  0  0  0
 29 50  1  0  0  0  0
 30 34  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 51  1  0  0  0  0
 33 36  2  0  0  0  0
 33 52  1  0  0  0  0
 34 53  1  0  0  0  0
 35 37  2  0  0  0  0
 35 54  1  0  0  0  0
 36 37  1  0  0  0  0
 36 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69783898

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
657

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAACBVAAAGgAACAAADASgmAIwBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuYeI7PzOIAABCAAIAABAAAIQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;5-[(<I>E</I>)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)chromone;5-[(E)-2-(4-hydroxyphenyl)vinyl]resorcinol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O5.C14H12O3/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19;15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-7,16-18H;1-9,15-17H/b;2-1+

> <PUBCHEM_IUPAC_INCHIKEY>
YJRDGTCQTDFCQQ-WLHGVMLRSA-N

> <PUBCHEM_EXACT_MASS>
498.13146766

> <PUBCHEM_MOLECULAR_FORMULA>
C29H22O8

> <PUBCHEM_MOLECULAR_WEIGHT>
498.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
148

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
498.13146766

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  15  8
10  12  8
10  15  8
11  16  8
13  19  8
13  20  8
14  17  8
16  18  8
17  18  8
19  21  8
20  22  8
21  23  8
22  23  8
24  28  8
24  29  8
25  32  8
25  33  8
28  31  8
29  30  8
30  34  8
31  34  8
32  35  8
33  36  8
35  37  8
36  37  8
9  11  8
9  12  8
9  14  8

$$$$