17873337
  -OEChem-05302104302D

 32 34  0     1  0  0  0  0  0999 V2000
    6.0682   -0.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    2.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.4254    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0682    1.0746    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2022    0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052    1.3846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.5800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -2.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052    2.3846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -3.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -0.6154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -2.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    2.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -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 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 27  1  0  0  0  0
  3  9  2  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  1  0  0  0  0
  5 32  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17873337

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
365

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIwBoAABgCIAqBSAAICCAAgIAAIiAFGCIgMNzKGNR6CeCClwBUIuAeK6OyOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4,5,7-trihydroxy-2-phenyl-chroman-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
4,5,7-trihydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4,5,7-trihydroxy-2-phenyl-4<I>H</I>-chromen-3-one

> <PUBCHEM_IUPAC_NAME>
4,5,7-trihydroxy-2-phenyl-4H-chromen-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,5,7-tris(oxidanyl)-2-phenyl-4H-chromen-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,5,7-trihydroxy-2-phenyl-chroman-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,13,15-18H

> <PUBCHEM_IUPAC_INCHIKEY>
IJVBAVVYMVTACT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
272.06847348

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12O5

> <PUBCHEM_MOLECULAR_WEIGHT>
272.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2C(=O)C(C3=C(C=C(C=C3O2)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2C(=O)C(C3=C(C=C(C=C3O2)O)O)O

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.06847348

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10  13  8
11  16  8
11  17  8
12  14  8
13  15  8
14  15  8
16  18  8
17  19  8
18  20  8
19  20  8
7  2  3
6  11  3
8  10  8
8  12  8

$$$$
