54688618
  -OEChem-05112405462D

 24 25  0     0  0  0  0  0  0999 V2000
    7.2622   -1.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -0.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -1.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094   -2.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094    1.0170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604    0.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651    0.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991    1.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.1328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.9806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.2042    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 10  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 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  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>
54688618

> <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>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKEMRqCeiClwBUIuQeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
MAJNOKUCKPYQDI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
220.03717335

> <PUBCHEM_MOLECULAR_FORMULA>
C11H8O5

> <PUBCHEM_MOLECULAR_WEIGHT>
220.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)O

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.03717335

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$