5281618
  -OEChem-05231313512D

 33 35  0     0  0  0  0  0  0999 V2000
    6.3301   -0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    2.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -1.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    1.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -0.1562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  2  0  0  0  0
  4 17  1  0  0  0  0
  4 29  1  0  0  0  0
  5 19  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  2  0  0  0  0
 13 25  1  0  0  0  0
 14 20  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 28  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281618

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJzaGNRqCeWOl4BULuYfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME>
7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-methoxy-4-oxidanyl-phenyl)-7-oxidanyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromone

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

> <PUBCHEM_IUPAC_INCHIKEY>
OUMMPAFEQHTYIZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
284.068473

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12O5

> <PUBCHEM_MOLECULAR_WEIGHT>
284.26348

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.068473

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
29

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  6  8
1  9  8
10  11  8
12  16  8
13  18  8
14  20  8
15  17  8
16  19  8
17  18  8
19  20  8
6  10  8
7  11  8
7  13  8
7  9  8
8  12  8
8  14  8
9  15  8

$$$$