5322042
  -OEChem-04292400102D

 30 32  0     0  0  0  0  0  0999 V2000
    6.0682   -0.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8167   -1.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8167    2.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    2.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.9273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282   -0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343   -0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6768   -2.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.5577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700   -0.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700    0.9298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.9298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500    2.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    2.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3606   -2.9810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2102   -2.7639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9930   -1.9144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6 19  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  2  0  0  0  0
 18 24  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5322042

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
386

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJzaGNRqCeWKl4BUKuQfK7PzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3,8-trihydroxy-5-methoxy-xanthen-9-one

> <PUBCHEM_IUPAC_CAS_NAME>
1,3,8-trihydroxy-5-methoxy-9-xanthenone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3,8-trihydroxy-5-methoxyxanthen-9-one

> <PUBCHEM_IUPAC_NAME>
1,3,8-trihydroxy-5-methoxyxanthen-9-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methoxy-1,3,8-tris(oxidanyl)xanthen-9-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3,8-trihydroxy-5-methoxy-xanthone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H10O6/c1-19-9-3-2-7(16)12-13(18)11-8(17)4-6(15)5-10(11)20-14(9)12/h2-5,15-17H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
QNJCJDZKEAVOBJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
274.04773803

> <PUBCHEM_MOLECULAR_FORMULA>
C14H10O6

> <PUBCHEM_MOLECULAR_WEIGHT>
274.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C2C(=C(C=C1)O)C(=O)C3=C(C=C(C=C3O2)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C2C(=C(C=C1)O)C(=O)C3=C(C=C(C=C3O2)O)O

> <PUBCHEM_CACTVS_TPSA>
96.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.04773803

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  10  8
1  9  8
10  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  17  8
18  19  8
7  11  8
7  13  8
7  9  8
8  10  8
8  11  8
8  14  8
9  12  8

$$$$
