5412990
  -OEChem-05102418532D

 24 25  0     0  0  0  0  0  0999 V2000
    6.0682   -1.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6882    1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4482    1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1103   -0.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372    0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903    1.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5412990

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
293

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAEGCMgMJyKGMRqCeiClwBUIuQeA4KwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-hydroxy-3,4-dimethyl-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-hydroxy-3,4-dimethyl-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-hydroxy-3,4-dimethylchromen-2-one

> <PUBCHEM_IUPAC_NAME>
7-hydroxy-3,4-dimethylchromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4-dimethyl-7-oxidanyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-hydroxy-3,4-dimethyl-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10O3/c1-6-7(2)11(13)14-10-5-8(12)3-4-9(6)10/h3-5,12H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
QEEXKPYVMOIPKR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.3

> <PUBCHEM_EXACT_MASS>
190.062994177

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10O3

> <PUBCHEM_MOLECULAR_WEIGHT>
190.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)OC2=C1C=CC(=C2)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)OC2=C1C=CC(=C2)O)C

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.062994177

> <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  10  8
1  7  8
11  14  8
13  14  8
4  5  8
4  7  8
4  8  8
5  6  8
6  10  8
7  11  8
8  13  8

$$$$