67405498
  -OEChem-05072408152D

 62 66  0     1  0  0  0  0  0999 V2000
    4.0682    7.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    7.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3984   10.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7992    0.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508    3.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7992    3.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691    0.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1293    4.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    8.9491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0682    9.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    7.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    8.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8003    9.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    7.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    9.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663    8.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8003   10.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    7.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    8.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    7.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5324    9.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663   10.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5324   10.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7992    2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5312    2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392    2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5312    3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973    4.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2633    2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2633    3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    9.5691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    9.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    9.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1463    7.3664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    8.0567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154   10.1037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663    8.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2634   10.7591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    6.7944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    9.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0693    9.1391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663   11.5691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9353   10.6391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2021    0.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974    2.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9943    3.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973    1.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973    4.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8002    2.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175    4.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715    0.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6662    3.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 20  1  0  0  0  0
  2 51  1  0  0  0  0
  3 23  1  0  0  0  0
  3 52  1  0  0  0  0
  4 26  1  0  0  0  0
  4 30  1  0  0  0  0
  5 29  1  0  0  0  0
  5 60  1  0  0  0  0
  6 27  2  0  0  0  0
  7 33  1  0  0  0  0
  7 61  1  0  0  0  0
  8 38  1  0  0  0  0
  8 62  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  1  0  0  0
  9 39  1  0  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 44  1  0  0  0  0
 16 21  1  0  0  0  0
 16 45  1  0  0  0  0
 17 22  2  0  0  0  0
 17 46  1  0  0  0  0
 18 20  2  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 21 23  2  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 29  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 30  2  0  0  0  0
 26 31  2  0  0  0  0
 28 34  2  0  0  0  0
 28 35  1  0  0  0  0
 29 32  1  0  0  0  0
 30 53  1  0  0  0  0
 31 33  1  0  0  0  0
 31 54  1  0  0  0  0
 32 33  2  0  0  0  0
 32 55  1  0  0  0  0
 34 36  1  0  0  0  0
 34 56  1  0  0  0  0
 35 37  2  0  0  0  0
 35 57  1  0  0  0  0
 36 38  2  0  0  0  0
 36 58  1  0  0  0  0
 37 38  1  0  0  0  0
 37 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67405498

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
683

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMGCAAAAAACRVAAAGgAACAAADQSgmAIwBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuYeI7PzOoAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;(3S)-3-(4-hydroxyphenyl)chroman-7-ol

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one;(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;(3<I>S</I>)-3-(4-hydroxyphenyl)-3,4-dihydro-2<I>H</I>-chromen-7-ol

> <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one;(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)chromone;(3S)-3-(4-hydroxyphenyl)chroman-7-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O5.C15H14O3/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19;16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-7,16-18H;1-6,8,12,16-17H,7,9H2/t;12-/m.1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AMGWGYFRRJUPRM-MBBUEALLSA-N

> <PUBCHEM_EXACT_MASS>
512.14711772

> <PUBCHEM_MOLECULAR_FORMULA>
C30H24O8

> <PUBCHEM_MOLECULAR_WEIGHT>
512.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
512.14711772

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
12  14  8
12  15  8
13  16  8
13  17  8
14  18  8
15  19  8
16  21  8
17  22  8
18  20  8
19  20  8
21  23  8
22  23  8
24  26  8
24  27  8
24  29  8
25  27  8
25  30  8
26  31  8
28  34  8
28  35  8
29  32  8
31  33  8
32  33  8
34  36  8
35  37  8
36  38  8
37  38  8
4  26  8
4  30  8
9  13  5

$$$$