68817211
  -OEChem-04252407542D

 59 63  0     0  0  0  0  0  0999 V2000
    4.0682    2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013    9.6102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199    5.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529   12.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013   12.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    2.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    9.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3984    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352   11.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352   10.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673   10.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8003    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013   11.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    4.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333    9.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413   11.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673   11.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413    9.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    2.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    3.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352   10.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352   11.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8003    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333    8.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993   10.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5324    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5324    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993    8.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9654    9.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9654    8.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4712    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042   11.4201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    1.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485    8.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    3.9529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   11.4430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2634    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964    8.3002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993   10.7301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0693    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993    7.4902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023    9.9202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023    8.3002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    5.4708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196   12.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    9.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9353    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 20  1  0  0  0  0
  3 55  1  0  0  0  0
  4 22  1  0  0  0  0
  4 56  1  0  0  0  0
  5 16  2  0  0  0  0
  6 19  2  0  0  0  0
  7 26  1  0  0  0  0
  7 57  1  0  0  0  0
  8 28  1  0  0  0  0
  8 58  1  0  0  0  0
  9 36  1  0  0  0  0
  9 59  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  2  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 22  2  0  0  0  0
 12 24  2  0  0  0  0
 13 25  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 21  1  0  0  0  0
 15 23  2  0  0  0  0
 16 18  1  0  0  0  0
 17 30  2  0  0  0  0
 17 31  1  0  0  0  0
 18 40  1  0  0  0  0
 19 23  1  0  0  0  0
 20 27  1  0  0  0  0
 21 32  2  0  0  0  0
 21 33  1  0  0  0  0
 22 29  1  0  0  0  0
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 35 36  1  0  0  0  0
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 37 39  2  0  0  0  0
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 38 53  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
68817211

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
794

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAACBVAAAGgAACAAADASAmAAwBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuQeI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;5,7-dihydroxy-2-phenyl-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one;5,7-dihydroxy-2-phenyl-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;5,7-dihydroxy-2-phenylchromen-4-one

> <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;5,7-dihydroxy-2-phenylchromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,7-bis(oxidanyl)-2-phenyl-chromen-4-one;2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-2-(4-hydroxyphenyl)chromone;5,7-dihydroxy-2-phenyl-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O5.C15H10O4/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13;16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,16-18H;1-8,16-17H

> <PUBCHEM_IUPAC_INCHIKEY>
ZBMAYTJPBNPMDP-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
524.11073221

> <PUBCHEM_MOLECULAR_FORMULA>
C30H20O9

> <PUBCHEM_MOLECULAR_WEIGHT>
524.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O.C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O.C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O

> <PUBCHEM_CACTVS_TPSA>
154

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
524.11073221

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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  12  8
1  14  8
10  12  8
10  16  8
10  20  8
11  13  8
11  19  8
11  22  8
12  24  8
13  25  8
14  18  8
15  23  8
16  18  8
17  30  8
17  31  8
19  23  8
2  13  8
2  15  8
20  27  8
21  32  8
21  33  8
22  29  8
24  26  8
25  28  8
26  27  8
28  29  8
30  34  8
31  35  8
32  37  8
33  38  8
34  36  8
35  36  8
37  39  8
38  39  8

$$$$