31161
  -OEChem-05302104182D

 35 37  0     0  0  0  0  0  0999 V2000
    6.0290   -0.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174    2.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555   -2.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3914   -1.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    1.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -0.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953   -1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6594   -1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5273   -1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708    1.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571   -1.5673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6694    0.8573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    0.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -1.2352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -1.2352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1912   -3.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9295   -1.4615    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 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4 17  1  0  0  0  0
  4 30  1  0  0  0  0
  5 12  2  0  0  0  0
  6 20  1  0  0  0  0
  6 34  1  0  0  0  0
  7 22  1  0  0  0  0
  7 35  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 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31161

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
491

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJzaGNRqCeWOl4BULuQfK7LzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
QWUHUBDKQQPMQG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
316.05830272

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12O7

> <PUBCHEM_MOLECULAR_WEIGHT>
316.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.05830272

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

$$$$
