8417
  -OEChem-11242522562D

 25 26  0     0  0  0  0  0  0999 V2000
    5.4920   -1.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8417

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
274

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAAAAAADASAmAIyDoAABACIAiDSCAACCAAgIAAIiAAGiMgNJyKEMRqCOiKlwBUKqYfA4DwOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,7-dimethoxychromen-2-one

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethoxychromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
scoparone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GUAFOGOEJLSQBT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
206.05790880

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10O4

> <PUBCHEM_MOLECULAR_WEIGHT>
206.19

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

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

> <PUBCHEM_CACTVS_TPSA>
44.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.05790880

> <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  13  8
1  6  8
11  12  8
12  13  8
5  11  8
5  6  8
5  8  8
6  10  8
7  8  8
7  9  8
9  10  8

$$$$
