688715
  -OEChem-04282423222D

 29 31  0     0  0  0  0  0  0999 V2000
    4.6660   -0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 28  1  0  0  0  0
  3 10  2  0  0  0  0
  4 19  1  0  0  0  0
  4 29  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 18  2  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
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
688715

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
393

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAAwBoAABgCIAqBSAAICCAAkIAAIiAFGCMgMJjaGNRqCeWCk4BEIuYfI6KyOIAAAAAAIAABAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-hydroxyphenyl)-3-oxidanyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-2-(4-hydroxyphenyl)chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O4/c16-10-7-5-9(6-8-10)15-14(18)13(17)11-3-1-2-4-12(11)19-15/h1-8,16,18H

> <PUBCHEM_IUPAC_INCHIKEY>
GPGOCTLAUAHUQO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3

> <PUBCHEM_EXACT_MASS>
254.05790880

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10O4

> <PUBCHEM_MOLECULAR_WEIGHT>
254.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.05790880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  5  8
1  7  8
11  15  8
12  16  8
13  17  8
14  18  8
15  16  8
17  19  8
18  19  8
5  9  8
6  10  8
6  11  8
6  7  8
7  12  8
8  13  8
8  14  8
9  10  8

$$$$
