5273569
  -OEChem-09272320502D

 23 24  0     0  0  0  0  0  0999 V2000
    6.0290   -0.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -0.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218    1.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708    0.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5273569

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
288

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGiMgNJyKGMRqCeiOlwBULuYfA4DwOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7,8-dihydroxy-6-methoxy-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7,8-dihydroxy-6-methoxy-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7,8-dihydroxy-6-methoxychromen-2-one

> <PUBCHEM_IUPAC_NAME>
7,8-dihydroxy-6-methoxychromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methoxy-7,8-bis(oxidanyl)chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
fraxetin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
HAVWRBANWNTOJX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
208.03717335

> <PUBCHEM_MOLECULAR_FORMULA>
C10H8O5

> <PUBCHEM_MOLECULAR_WEIGHT>
208.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.03717335

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  14  8
1  7  8
10  11  8
12  13  8
13  14  8
6  12  8
6  7  8
6  8  8
7  9  8
8  10  8
9  11  8

$$$$