5281640
  -OEChem-05201314292D

 29 31  0     0  0  0  0  0  0999 V2000
    6.3981   -1.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1465    1.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -1.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580    0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580   -1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641   -0.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641   -1.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.9966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509   -2.3127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.3127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998    0.1748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -1.4909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6798    1.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4663   -1.3743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.4076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.6687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5 18  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281640

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
358

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuYfK7PzOIQABCAAIAABCAAIQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-dihydroxy-7-methoxy-xanthen-9-one

> <PUBCHEM_IUPAC_CAS_NAME>
1,3-dihydroxy-7-methoxy-9-xanthenone

> <PUBCHEM_IUPAC_NAME>
1,3-dihydroxy-7-methoxyxanthen-9-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-methoxy-1,3-bis(oxidanyl)xanthen-9-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-dihydroxy-7-methoxy-xanthone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H10O5/c1-18-8-2-3-11-9(6-8)14(17)13-10(16)4-7(15)5-12(13)19-11/h2-6,15-16H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FVIYCYAHKMJVJK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
258.052823

> <PUBCHEM_MOLECULAR_FORMULA>
C14H10O5

> <PUBCHEM_MOLECULAR_WEIGHT>
258.2262

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)O

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.052823

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
12

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  8  8
1  9  8
11  16  8
12  15  8
13  18  8
14  17  8
15  17  8
16  18  8
6  10  8
6  11  8
6  8  8
7  10  8
7  12  8
7  9  8
8  13  8
9  14  8

$$$$