10728258
  -OEChem-04292400012D

 29 30  0     0  0  0  0  0  0999 V2000
    6.3580   -1.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    1.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4403    0.2811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6639    1.1289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8161    1.3526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8161   -1.7672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6639   -1.5435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4403   -0.6957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  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
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10728258

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
396

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAyBoAABgCIAqBSAAACCAAkIAAAiAEGCMgMJzaGNBqCeWCl4BUIuYeI7uzuIAACCAAIAABAAAQQABAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-acetyl-7-hydroxy-2,3-dimethyl-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12O4/c1-6-8(3)17-12-5-11(15)9(7(2)14)4-10(12)13(6)16/h4-5,15H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
LLFACEFXSUBTHF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
232.07355886

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
232.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(OC2=CC(=C(C=C2C1=O)C(=O)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(OC2=CC(=C(C=C2C1=O)C(=O)C)O)C

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.07355886

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

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

$$$$
