46239497
  -OEChem-05072400292D

 33 34  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
    4.1986    6.7935    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
    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
    0.0024    0.0105    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
    4.7355    7.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    7.1035    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 29  1  0  0  0  0
  3 10  2  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5 21  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  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 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46239497

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASgmAIwBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuYeI7PzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O5.H2O/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19;/h1-7,16-18H;1H2

> <PUBCHEM_IUPAC_INCHIKEY>
XPKYZZZLZDXNAK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
288.06338810

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12O6

> <PUBCHEM_MOLECULAR_WEIGHT>
288.25

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

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

> <PUBCHEM_CACTVS_TPSA>
88

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.06338810

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  17  8
11  18  8
12  15  8
14  16  8
15  16  8
17  19  8
18  20  8
19  21  8
20  21  8
7  10  8
7  12  8
7  9  8
8  10  8
8  13  8
9  14  8

$$$$