5281804
  -OEChem-04162412232D

 33 35  0     0  0  0  0  0  0999 V2000
    5.5301   -1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    1.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    2.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -1.0479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.3579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252    2.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    0.4521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484    2.1128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839   -2.2645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062   -2.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238   -2.2597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    1.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  2  0  0  0  0
  5 20  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281804

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
424

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuYeI7PzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-hydroxy-3-(4-hydroxyphenyl)-7-methoxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
5-hydroxy-3-(4-hydroxyphenyl)-7-methoxychromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-hydroxyphenyl)-7-methoxy-5-oxidanyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-chromone

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

> <PUBCHEM_IUPAC_INCHIKEY>
KQMVAGISDHMXJJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
284.06847348

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12O5

> <PUBCHEM_MOLECULAR_WEIGHT>
284.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.06847348

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$