442134
  -OEChem-09062604212D

 26 27  0     0  0  0  0  0  0999 V2000
    6.3580   -1.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    1.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    0.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.1319    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  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  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>
442134

> <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>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGiMgNJyKGMBqCeiOlwBULuYfA4DwOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-hydroxy-5,7-dimethoxy-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
8-hydroxy-5,7-dimethoxy-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-hydroxy-5,7-dimethoxychromen-2-one

> <PUBCHEM_IUPAC_NAME>
8-hydroxy-5,7-dimethoxychromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,7-dimethoxy-8-oxidanyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-hydroxy-5,7-dimethoxy-coumarin

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

> <PUBCHEM_IUPAC_INCHIKEY>
TUFLVKBJDSZLAW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
222.05282342

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10O5

> <PUBCHEM_MOLECULAR_WEIGHT>
222.19

> <PUBCHEM_SMILES>
COC1=CC(=C(C2=C1C=CC(=O)O2)O)OC

> <PUBCHEM_CONNECTIVITY_SMILES>
COC1=CC(=C(C2=C1C=CC(=O)O2)O)OC

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

$$$$
