54716522
  -OEChem-05142409132D

 25 26  0     0  0  0  0  0  0999 V2000
    6.3981   -1.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.0170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    0.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -0.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    0.8993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.8572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.7033    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 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  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>
54716522

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
308

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAgIAAIiAEGCMgMJyKEMRqCeiClwBUIuQeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-7-methoxy-3-methyl-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-7-methoxy-3-methyl-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-7-methoxy-3-methylchromen-2-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-7-methoxy-3-methylchromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-methoxy-3-methyl-4-oxidanyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-7-methoxy-3-methyl-coumarin

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

> <PUBCHEM_IUPAC_INCHIKEY>
UOJHKPDAGSUGJI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
206.05790880

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10O4

> <PUBCHEM_MOLECULAR_WEIGHT>
206.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=C(C=C(C=C2)OC)OC1=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=C(C=C(C=C2)OC)OC1=O)O

> <PUBCHEM_CACTVS_TPSA>
55.8

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

$$$$