69909156
  -OEChem-05072417222D

 57 60  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
    2.8996   10.9056    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
    4.6316   10.9056    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
    5.2622    3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316   11.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656   10.4056    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
    6.1282    4.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656    9.4056    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
    5.4976   12.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656   12.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316    8.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996    8.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976   13.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656   13.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316   13.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316    7.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996    7.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656    7.4056    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
    4.8437   10.3230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422   11.0132    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
    4.7252    3.9646    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
    6.1282    4.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346   12.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   12.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1685    9.2156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626    9.2156    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
    6.0346   13.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   13.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316   14.5256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1685    7.5956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626    7.5956    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
    3.7656    6.7856    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
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 49  1  0  0  0  0
  3 10  2  0  0  0  0
  4 16  1  0  0  0  0
  4 55  1  0  0  0  0
  5 25  1  0  0  0  0
  5 57  1  0  0  0  0
  6 21  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 19 23  2  0  0  0  0
 19 42  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 45  1  0  0  0  0
 27 31  2  0  0  0  0
 27 46  1  0  0  0  0
 28 33  1  0  0  0  0
 28 47  1  0  0  0  0
 29 34  2  0  0  0  0
 29 48  1  0  0  0  0
 30 32  2  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 33 35  2  0  0  0  0
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 34 35  1  0  0  0  0
 34 54  1  0  0  0  0
 35 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69909156

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
608

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAACBVAAAGgAACAAADASgmAIwBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuYeI7PzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;1,2-diphenylethanone

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one;1,2-diphenylethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;1,2-diphenylethanone

> <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;1,2-diphenylethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2-diphenylethanone;3-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
deoxybenzoin;5,7-dihydroxy-3-(4-hydroxyphenyl)chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O5.C14H12O/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19;15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-7,16-18H;1-10H,11H2

> <PUBCHEM_IUPAC_INCHIKEY>
BEJHJDSFNFGXTQ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
466.14163842

> <PUBCHEM_MOLECULAR_FORMULA>
C29H22O6

> <PUBCHEM_MOLECULAR_WEIGHT>
466.5

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

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

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.14163842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  13  8
1  9  8
11  18  8
11  19  8
12  15  8
14  16  8
15  16  8
18  22  8
19  23  8
20  26  8
20  27  8
22  25  8
23  25  8
24  28  8
24  29  8
26  30  8
27  31  8
28  33  8
29  34  8
30  32  8
31  32  8
33  35  8
34  35  8
7  10  8
7  12  8
7  9  8
8  10  8
8  13  8
9  14  8

$$$$