160921
  -OEChem-04282423332D

 41 43  0     0  0  0  0  0  0999 V2000
    6.3580   -0.9226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    2.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7205   -2.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244   -1.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884   -2.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564   -1.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884   -1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    0.9450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5862   -2.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985    0.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9860   -3.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -0.6108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.8510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.9249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.1490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8964   -2.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1266   -1.6175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2805   -1.3873    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 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  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 13  2  0  0  0  0
  7 22  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  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 16  1  0  0  0  0
 14 15  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 22  2  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  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
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
160921

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
512

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJzaGNRqCeWOl4BULuQfK7LzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,8-dimethoxy-2-(4-methoxyphenyl)-5,7-bis(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)chromone

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

> <PUBCHEM_IUPAC_INCHIKEY>
KRFBMPVGAYGGJE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
344.08960285

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16O7

> <PUBCHEM_MOLECULAR_WEIGHT>
344.3

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)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  15  8
11  16  8
12  14  8
13  16  8
14  15  8
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
8  12  8
8  13  8
8  9  8
9  10  8

$$$$
