5318869
  -OEChem-05302104272D

 37 39  0     0  0  0  0  0  0999 V2000
    6.3981   -0.6154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    2.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    1.2175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -1.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164    2.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501    2.3846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101    2.3846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.3952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.6810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  2  0  0  0  0
  6 21  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  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 21  1  0  0  0  0
 20 29  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5318869

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
480

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAICCAAkIAAIiAFGCMgMJzaGNR6CeWCl4BUIuQfI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-chromen-4-one

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxychromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-hydroxyphenyl)-3,7-dimethoxy-5-oxidanyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14O6/c1-21-11-7-12(19)14-13(8-11)23-16(17(22-2)15(14)20)9-3-5-10(18)6-4-9/h3-8,18-19H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BJBUTJQYZDYRMJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
314.07903816

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14O6

> <PUBCHEM_MOLECULAR_WEIGHT>
314.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
85.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.07903816

> <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  8  8
1  9  8
10  11  8
12  17  8
12  18  8
13  16  8
14  15  8
15  16  8
17  19  8
18  20  8
19  21  8
20  21  8
7  11  8
7  13  8
7  8  8
8  14  8
9  10  8

$$$$
