5354284
  -OEChem-05062420572D

 22 23  0     0  0  0  0  0  0999 V2000
    5.4920   -1.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804    1.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    0.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1004    1.6968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4733    2.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    1.6824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9650    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 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5354284

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
284

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAAiAAGCMgMJyKGMRqCeiClwBUIuQeA4KwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxy-4-methyl-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-4-methyl-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dihydroxy-4-methylchromen-2-one

> <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-4-methylchromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-5,7-bis(oxidanyl)chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-4-methyl-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H8O4/c1-5-2-9(13)14-8-4-6(11)3-7(12)10(5)8/h2-4,11-12H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
QNVWGEJMXOQQPM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
192.04225873

> <PUBCHEM_MOLECULAR_FORMULA>
C10H8O4

> <PUBCHEM_MOLECULAR_WEIGHT>
192.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)OC2=CC(=CC(=C12)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)OC2=CC(=CC(=C12)O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.04225873

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  14  8
11  12  8
5  6  8
5  7  8
5  8  8
6  10  8
7  9  8
8  11  8
9  12  8

$$$$