5466138
  -OEChem-10112120522D

 44 46  0     0  0  0  0  0  0999 V2000
    6.3981   -0.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -1.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.4495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    2.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895   -1.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    1.4075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -1.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.1154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164    2.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501    2.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101    2.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733   -1.4366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -2.2862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -2.5033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.5852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.3550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.4910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1082   -2.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -3.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3482   -2.9254    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 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  1  0  0  0  0
  4 25  1  0  0  0  0
  5 14  1  0  0  0  0
  5 32  1  0  0  0  0
  6 12  2  0  0  0  0
  7 22  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 22  2  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  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
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5466138

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
538

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAICCAAkIAAIiAFGiMgNJzaGNR6CeWKl4BUKuQfK7LzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-hydroxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-hydroxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
5-hydroxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)chromen-4-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)16-19(25-4)15(21)14-12(20)9-13(23-2)17(24-3)18(14)26-16/h5-9,20H,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
SQOMVBRIXCJFKW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
358.10525291

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18O7

> <PUBCHEM_MOLECULAR_WEIGHT>
358.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.10525291

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

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

$$$$
