68842907
  -OEChem-04232415132D

 63 67  0     0  0  0  0  0  0999 V2000
    4.1463    0.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382    7.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    2.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    3.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   10.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382   10.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    0.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081    7.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    4.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1683   10.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722    8.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042    8.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722    7.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382    9.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702    9.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    9.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042    7.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    7.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722    8.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722    7.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7443    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    8.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7443    4.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104    2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3023    9.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   10.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104    3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3023   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    3.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    3.3092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492    0.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2412    7.6377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    6.7931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    9.2806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3414    3.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7443    1.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    8.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333   10.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7443    4.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1473    2.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8392    9.1377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   11.5677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565   10.7985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185    0.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105    6.8036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    3.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    4.2988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0133    3.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053   10.6377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 24  1  0  0  0  0
  2 17  1  0  0  0  0
  2 26  1  0  0  0  0
  3 25  1  0  0  0  0
  3 41  1  0  0  0  0
  4 16  2  0  0  0  0
  5 22  1  0  0  0  0
  5 56  1  0  0  0  0
  6 18  2  0  0  0  0
  7 27  1  0  0  0  0
  7 57  1  0  0  0  0
  8 30  1  0  0  0  0
  8 58  1  0  0  0  0
  9 39  1  0  0  0  0
  9 62  1  0  0  0  0
 10 40  1  0  0  0  0
 10 63  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  2  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 24  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 22  2  0  0  0  0
 14 23  2  0  0  0  0
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 15 20  1  0  0  0  0
 15 26  2  0  0  0  0
 17 28  2  0  0  0  0
 19 31  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  2  0  0  0  0
 20 34  1  0  0  0  0
 21 25  1  0  0  0  0
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 33 37  1  0  0  0  0
 33 50  1  0  0  0  0
 34 38  2  0  0  0  0
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 35 39  2  0  0  0  0
 35 52  1  0  0  0  0
 36 39  1  0  0  0  0
 36 53  1  0  0  0  0
 37 40  2  0  0  0  0
 37 54  1  0  0  0  0
 38 40  1  0  0  0  0
 38 55  1  0  0  0  0
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 41 60  1  0  0  0  0
 41 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68842907

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
835

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAACBVAAAGgAACAAADASgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJzaGNRqAcWMl4BULuYfK7PzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one;7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one;3-(4-hydroxyphenyl)-6-methoxy-7-oxidanyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)chromone;7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12O5.C15H10O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9;16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h2-8,17-18H,1H3;1-7,16-18H

> <PUBCHEM_IUPAC_INCHIKEY>
KNFTVJIZSAVTAN-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
554.12129689

> <PUBCHEM_MOLECULAR_FORMULA>
C31H22O10

> <PUBCHEM_MOLECULAR_WEIGHT>
554.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
163

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
554.12129689

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  14  8
1  24  8
11  14  8
11  16  8
11  21  8
12  16  8
12  24  8
13  17  8
13  18  8
13  22  8
14  23  8
15  18  8
15  26  8
17  28  8
19  31  8
19  32  8
2  17  8
2  26  8
20  33  8
20  34  8
21  25  8
22  29  8
23  27  8
25  27  8
28  30  8
29  30  8
31  35  8
32  36  8
33  37  8
34  38  8
35  39  8
36  39  8
37  40  8
38  40  8

$$$$