5316891
  -OEChem-05032419092D

 24 25  0     0  0  0  0  0  0999 V2000
    6.0290   -1.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174    1.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -1.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708    0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870   -2.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3348   -1.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1112   -0.9884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 12 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
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5316891

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
282

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAyBoAABgCIAqBSAAACCAAkIAAAiAEGCMgMJzaGNRqCeWCl4BUIuQeI7LzOoAABCAAYAABAAAIQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-hydroxy-2,5-dimethyl-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-hydroxy-2,5-dimethyl-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-hydroxy-2,5-dimethylchromen-4-one

> <PUBCHEM_IUPAC_NAME>
7-hydroxy-2,5-dimethylchromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5-dimethyl-7-oxidanyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-hydroxy-2,5-dimethyl-chromone

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

> <PUBCHEM_IUPAC_INCHIKEY>
CRNGFKXWIYTEPH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
190.062994177

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10O3

> <PUBCHEM_MOLECULAR_WEIGHT>
190.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC2=C1C(=O)C=C(O2)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC2=C1C(=O)C=C(O2)C)O

> <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  6  8
10  12  8
4  5  8
4  6  8
4  7  8
5  8  8
6  9  8
7  12  8
8  11  8
9  11  8

$$$$