13964550
  -OEChem-10112121042D

 34 36  0     0  0  0  0  0  0999 V2000
    6.0682   -0.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -1.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597    3.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712    1.4427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.0219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.4656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -1.6773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.7527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -0.0573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758    3.7106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263    3.4935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435    2.6440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1294   -3.1773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -1.5573    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 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  2  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 19  1  0  0  0  0
  5 33  1  0  0  0  0
  6 21  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 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
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13964550

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJzaGNRqCeWGl4BUJuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12O6/c1-21-14-5-9(17)6-15-16(14)12(20)7-13(22-15)8-2-3-10(18)11(19)4-8/h2-7,17-19H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
OZPMKAZMPNDLKX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.2

> <PUBCHEM_EXACT_MASS>
300.06338810

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12O6

> <PUBCHEM_MOLECULAR_WEIGHT>
300.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC2=C1C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC2=C1C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)O

> <PUBCHEM_CACTVS_TPSA>
96.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.06338810

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

$$$$
