5318565
  -OEChem-05302104272D

 26 27  0     0  0  0  0  0  0999 V2000
    6.0290   -0.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -0.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169    2.2500    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  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  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  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  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
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5318565

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
301

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGiMgNJyKGMRqCeiOlwBULuYfA4DwOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-hydroxy-6,8-dimethoxy-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-hydroxy-6,8-dimethoxy-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-hydroxy-6,8-dimethoxychromen-2-one

> <PUBCHEM_IUPAC_NAME>
7-hydroxy-6,8-dimethoxychromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,8-dimethoxy-7-oxidanyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-hydroxy-6,8-dimethoxy-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HOEVRHHMDJKUMZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
222.05282342

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10O5

> <PUBCHEM_MOLECULAR_WEIGHT>
222.19

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

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

> <PUBCHEM_CACTVS_TPSA>
65

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.05282342

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  9  8
7  8  8
8  11  8
9  10  8

$$$$
