5280961
  -OEChem-08092309012D

 30 32  0     0  0  0  0  0  0999 V2000
    5.5301   -1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    1.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    2.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -1.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252    1.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.6921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484    1.9229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -2.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    1.7621    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 28  1  0  0  0  0
  3  9  2  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 20  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 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  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 20  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280961

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASgmAIwBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuYeI7PzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O5/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

> <PUBCHEM_IUPAC_INCHIKEY>
TZBJGXHYKVUXJN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
270.05282342

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10O5

> <PUBCHEM_MOLECULAR_WEIGHT>
270.24

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

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

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.05282342

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  12  8
1  8  8
10  16  8
10  17  8
11  14  8
13  15  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  12  8
7  9  8
8  13  8

$$$$
