5748697
  -OEChem-04292400102D

 36 38  0     0  0  0  0  0  0999 V2000
    6.3981   -0.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    2.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.5800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    0.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -2.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.6154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -2.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164    2.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501    2.0746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101    2.0746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.0852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.9910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 30  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  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 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5748697

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
452

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAICCAAkIAAIiAFGCMgMJzaGNR6CeWCl4BUIuQfI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-hydroxy-3,7-dimethoxy-2-phenyl-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxy-3,7-dimethoxy-2-phenyl-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-hydroxy-3,7-dimethoxy-2-phenylchromen-4-one

> <PUBCHEM_IUPAC_NAME>
5-hydroxy-3,7-dimethoxy-2-phenylchromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7-dimethoxy-5-oxidanyl-2-phenyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-3,7-dimethoxy-2-phenyl-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14O5/c1-20-11-8-12(18)14-13(9-11)22-16(17(21-2)15(14)19)10-6-4-3-5-7-10/h3-9,18H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OYCOUDKDRFJOCP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
298.08412354

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14O5

> <PUBCHEM_MOLECULAR_WEIGHT>
298.29

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

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

> <PUBCHEM_CACTVS_TPSA>
65

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.08412354

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  7  8
1  8  8
11  15  8
12  16  8
12  17  8
13  14  8
14  15  8
16  18  8
17  19  8
18  20  8
19  20  8
6  10  8
6  11  8
6  7  8
7  13  8
8  9  8
9  10  8

$$$$
