5281607
  -OEChem-01021516092D

 29 31  0     0  0  0  0  0  0999 V2000
    5.4641    0.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125   -2.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -1.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    0.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.8846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    1.5800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -0.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7458   -2.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    0.6416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3  8  2  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  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 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281607

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
384

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAAwBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuQeI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxy-2-phenyl-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-2-phenyl-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-2-phenylchromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,7-bis(oxidanyl)-2-phenyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-2-phenyl-chromone

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

> <PUBCHEM_IUPAC_INCHIKEY>
RTIXKCRFFJGDFG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
254.057909

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10O4

> <PUBCHEM_MOLECULAR_WEIGHT>
254.2375

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.057909

> <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>
12

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$
