5280373
  -OEChem-01021516012D

 33 35  0     0  0  0  0  0  0999 V2000
    7.1962    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446   -1.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4779   -1.9229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7239    2.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3  9  2  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  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 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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 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>
5280373

> <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>
5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-3-(4-methoxyphenyl)-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-methoxyphenyl)-5,7-bis(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-3-(4-methoxyphenyl)chromone

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

> <PUBCHEM_IUPAC_INCHIKEY>
WUADCCWRTIWANL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
284.068473

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12O5

> <PUBCHEM_MOLECULAR_WEIGHT>
284.26348

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)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>
12

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$
