159029
  -OEChem-04292400072D

 41 43  0     0  0  0  0  0  0999 V2000
    6.3580   -0.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    2.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2564   -2.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244   -1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884   -2.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564   -1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    1.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985    0.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9860   -2.7321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -0.3075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3921   -1.9275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.3946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2540   -2.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  2  0  0  0  0
  7 18  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  2  0  0  0  0
 21 30  1  0  0  0  0
 22 31  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>
159029

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
520

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJzaGNRqCeWOl4BULuQfK7LzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-hydroxy-2-(2-hydroxyphenyl)-6,7,8-trimethoxy-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxy-2-(2-hydroxyphenyl)-6,7,8-trimethoxy-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-hydroxy-2-(2-hydroxyphenyl)-6,7,8-trimethoxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
5-hydroxy-2-(2-hydroxyphenyl)-6,7,8-trimethoxychromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-hydroxyphenyl)-6,7,8-trimethoxy-5-oxidanyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-2-(2-hydroxyphenyl)-6,7,8-trimethoxy-chromone

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

> <PUBCHEM_IUPAC_INCHIKEY>
QCKBVAGWPBRRQJ-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=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3O)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3O)OC)OC

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

$$$$
