10830108
  -OEChem-04292400292D

 40 42  0     0  0  0  0  0  0999 V2000
    6.3580   -1.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    1.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7205    2.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244    1.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884    2.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564    1.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884    1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -1.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -0.3596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5862    2.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    0.4558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9860    2.8804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.0429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2805    1.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1266    1.4625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8964    2.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  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 11  1  0  0  0  0
  4 31  1  0  0  0  0
  5 10  2  0  0  0  0
  6 21  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  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 21  1  0  0  0  0
 20 30  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10830108

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
482

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJzaGNRqAcWMl4BULuYfK7PzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-hydroxy-6,7-dimethoxy-3-(4-methoxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxy-6,7-dimethoxy-3-(4-methoxyphenyl)-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-hydroxy-6,7-dimethoxy-3-(4-methoxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
5-hydroxy-6,7-dimethoxy-3-(4-methoxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethoxy-3-(4-methoxyphenyl)-5-oxidanyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-6,7-dimethoxy-3-(4-methoxyphenyl)chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)12-9-24-13-8-14(22-2)18(23-3)17(20)15(13)16(12)19/h4-9,20H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
WPAFRCVVAONVFD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
328.09468823

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16O6

> <PUBCHEM_MOLECULAR_WEIGHT>
328.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC

> <PUBCHEM_CACTVS_TPSA>
74.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.09468823

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$
