5280544
  -OEChem-11232503512D

 32 34  0     0  0  0  0  0  0999 V2000
    6.0683   -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
    4.3199    2.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3199   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683    2.3846    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
    5.2022   -0.1154    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
    6.0683    1.3846    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
    7.8003   -0.6154    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
    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
    7.8003   -1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5324   -0.6154    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
    9.5324   -1.6154    0.0000 C   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
    7.2634   -1.9254    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
    8.6663   -2.7354    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
    3.7865   -1.9662    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
   10.3984   -2.7354    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 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  2  0  0  0  0
  6 16  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  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  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>
5280544

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
480

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAAwBoAABgCIAqBSAAICCAAkIAAIiAFGiMgNJzaGNRqCeWOl4BULuQfK7LzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-hydroxyphenyl)-3,5,7,8-tetrakis(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)chromone

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

> <PUBCHEM_IUPAC_INCHIKEY>
ZDOTZEDNGNPOEW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
302.04265265

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10O7

> <PUBCHEM_MOLECULAR_WEIGHT>
302.23

> <PUBCHEM_SMILES>
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O

> <PUBCHEM_CONNECTIVITY_SMILES>
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)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  12  8
11  12  8
13  18  8
13  19  8
14  17  8
15  16  8
16  17  8
18  20  8
19  21  8
20  22  8
21  22  8
8  11  8
8  14  8
8  9  8
9  15  8

$$$$
