5281654
  -OEChem-05302104262D

 35 37  0     0  0  0  0  0  0999 V2000
    6.0682   -0.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    2.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -1.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -3.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -0.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -1.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    0.1346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    2.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    3.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -1.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903   -2.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -3.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1103   -3.7123    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 29  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5 13  2  0  0  0  0
  6 18  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 17  1  0  0  0  0
 12 13  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 20  1  0  0  0  0
 16 25  1  0  0  0  0
 17 21  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 19 27  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281654

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
503

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAICCAAkIAAIiAFGiMgNJzaGNRqCeWOl4BULuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IZQSVPBOUDKVDZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
316.05830272

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12O7

> <PUBCHEM_MOLECULAR_WEIGHT>
316.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.05830272

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

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

$$$$
