5324654
  -OEChem-04282423132D

 19 20  0     0  0  0  0  0  0999 V2000
    5.4920   -1.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    1.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    0.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5324654

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
248

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAwDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKGMRqCeiClwBUIuYeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxychromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dihydroxychromen-2-one

> <PUBCHEM_IUPAC_NAME>
5,7-dihydroxychromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,7-bis(oxidanyl)chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxycoumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H6O4/c10-5-3-7(11)6-1-2-9(12)13-8(6)4-5/h1-4,10-11H

> <PUBCHEM_IUPAC_INCHIKEY>
KIQQFVJHWNCGAU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
178.02660867

> <PUBCHEM_MOLECULAR_FORMULA>
C9H6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
178.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=O)OC2=CC(=CC(=C21)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=O)OC2=CC(=CC(=C21)O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.02660867

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

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

$$$$
