5379265
  -OEChem-05302104272D

 41 43  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
   10.3984    0.3246    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
   10.3984   -1.6754    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
    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
    7.8003   -0.1754    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    1.3246    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
    6.9343    1.3246    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
    6.0682    1.8246    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
    8.6663   -1.6754    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
    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
    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
   10.3984    1.3246    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
   11.2644   -1.1754    0.0000 C   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
    7.4712    1.6346    0.0000 H   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
    2.8665    1.6575    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
   11.0184    1.3246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    1.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7784    1.3246    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
   11.5744   -1.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8013   -0.8654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9544   -0.6385    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
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 18  1  0  0  0  0
  4 25  1  0  0  0  0
  5 19  1  0  0  0  0
  5 31  1  0  0  0  0
  6 15  2  0  0  0  0
  7 21  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  2  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  2  0  0  0  0
 22 30  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5379265

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
506

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAkIAAAiAEGiMgNJzaGNRqCeWKl4BUKuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,7-bis(oxidanyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
CPCPHNWWTJLXKQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
344.08960285

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16O7

> <PUBCHEM_MOLECULAR_WEIGHT>
344.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O

> <PUBCHEM_CACTVS_TPSA>
94.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.08960285

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

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

$$$$
