5281670
  -OEChem-05302104262D

 32 34  0     0  0  0  0  0  0999 V2000
    6.0682   -0.6154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    2.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -2.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -2.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.2175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -0.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    2.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    2.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -2.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -1.8054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  2  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  1  0  0  0  0
  6 31  1  0  0  0  0
  7 22  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 25  1  0  0  0  0
 20 22  2  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281670

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
488

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAAwBoAABgCIAqBSAAICCAAkIAAIiAFGCMgMJzaGNRqCeWCl4BUIuQfI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H

> <PUBCHEM_IUPAC_INCHIKEY>
YXOLAZRVSSWPPT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
302.04265265

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10O7

> <PUBCHEM_MOLECULAR_WEIGHT>
302.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.04265265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  10  8
1  9  8
10  15  8
11  16  8
11  19  8
12  13  8
14  18  8
15  17  8
16  20  8
17  18  8
19  21  8
20  22  8
21  22  8
8  10  8
8  13  8
8  14  8
9  12  8

$$$$
