11333049
  -OEChem-04252403112D

 23 25  0     0  0  0  0  0  0999 V2000
    4.6660    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  2  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11333049

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
387

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACBAAAAGgAAAAAADASAmAAwBoAABACIAqBSAAACCAAgIAAIiAAGCMgMJiKEMRqCOCCkwBEIqYeAwCAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
xanthen-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-xanthenone

> <PUBCHEM_IUPAC_NAME_MARKUP>
xanthen-3-one

> <PUBCHEM_IUPAC_NAME>
xanthen-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
xanthen-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
fluorone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H8O2/c14-11-6-5-10-7-9-3-1-2-4-12(9)15-13(10)8-11/h1-8H

> <PUBCHEM_IUPAC_INCHIKEY>
FRIPRWYKBIOZJU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
196.052429494

> <PUBCHEM_MOLECULAR_FORMULA>
C13H8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
196.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=C3C=CC(=O)C=C3O2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=C3C=CC(=O)C=C3O2

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.052429494

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  5  8
1  6  8
10  13  8
11  15  8
12  13  8
14  15  8
3  7  8
3  8  8
4  6  8
4  7  8
4  9  8
5  10  8
6  11  8
8  12  8
9  14  8

$$$$