162464
  -OEChem-04242411412D

 41 43  0     0  0  0  0  0  0999 V2000
    6.3580   -0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    2.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9846   -2.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7205   -1.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244   -1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884   -1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564   -1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8487   -3.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    1.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5862   -1.4717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985    0.9529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    0.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.8973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.8235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.1396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.1396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2586   -1.3658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5366   -3.7061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3844   -3.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1607   -2.6347    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 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  1  0  0  0  0
  4 31  1  0  0  0  0
  5 12  2  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7 22  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 16 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
 21 22  1  0  0  0  0
 21 30  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 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
162464

> <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-(4-hydroxy-3-methoxy-phenyl)-6,7-dimethoxy-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxychromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethoxy-2-(3-methoxy-4-oxidanyl-phenyl)-5-oxidanyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6,7-dimethoxy-chromone

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

> <PUBCHEM_IUPAC_INCHIKEY>
VKOSQMWSWLZQPA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
344.08960285

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16O7

> <PUBCHEM_MOLECULAR_WEIGHT>
344.3

> <PUBCHEM_REFERENCE_STANDARDIZATION>
Bypass - this structure was created from CID 162464

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O

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

$$$$