49819246
  -OEChem-05211308072D

 24 25  0     0  0  0  0  0  0999 V2000
    3.7320    2.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -0.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    0.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.9489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.2673    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 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49819246

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
346

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKGMRqCeiClwBUIuQeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(7-hydroxy-2-oxo-chromen-4-yl) acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (7-hydroxy-2-oxo-1-benzopyran-4-yl) ester

> <PUBCHEM_IUPAC_NAME>
(7-hydroxy-2-oxochromen-4-yl) acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7-oxidanyl-2-oxidanylidene-chromen-4-yl) ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (7-hydroxy-2-keto-chromen-4-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H8O5/c1-6(12)15-10-5-11(14)16-9-4-7(13)2-3-8(9)10/h2-5,13H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BORCSKUWCUGYMV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
220.037173

> <PUBCHEM_MOLECULAR_FORMULA>
C11H8O5

> <PUBCHEM_MOLECULAR_WEIGHT>
220.17822

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1=CC(=O)OC2=C1C=CC(=C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1=CC(=O)OC2=C1C=CC(=C2)O

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.037173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  14  8
1  7  8
10  11  8
11  13  8
12  14  8
6  7  8
6  8  8
6  9  8
7  10  8
8  12  8
9  13  8

$$$$