71437983
  -OEChem-04292400122D

 34 36  0     0  0  0  0  0  0999 V2000
    4.6660   -0.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144   -1.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -1.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    2.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    2.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.9273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   -2.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574   -2.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678    0.9298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.9298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478    2.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    2.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343   -0.6193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9584   -2.9810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.7639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908   -1.9144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -1.9144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -2.7639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736   -2.9810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 12  2  0  0  0  0
  6 16  1  0  0  0  0
  6 27  1  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71437983

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
428

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJzaGNBqCeWOl4BULuQfK7PzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3,8-trihydroxy-4,5-dimethoxy-xanthen-9-one

> <PUBCHEM_IUPAC_CAS_NAME>
1,3,8-trihydroxy-4,5-dimethoxy-9-xanthenone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3,8-trihydroxy-4,5-dimethoxyxanthen-9-one

> <PUBCHEM_IUPAC_NAME>
1,3,8-trihydroxy-4,5-dimethoxyxanthen-9-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,5-dimethoxy-1,3,8-tris(oxidanyl)xanthen-9-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3,8-trihydroxy-4,5-dimethoxy-xanthone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12O7/c1-20-9-4-3-6(16)10-12(19)11-7(17)5-8(18)13(21-2)15(11)22-14(9)10/h3-5,16-18H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MXKGQHAVANZONW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
304.05830272

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12O7

> <PUBCHEM_MOLECULAR_WEIGHT>
304.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C2C(=C(C=C1)O)C(=O)C3=C(O2)C(=C(C=C3O)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C2C(=C(C=C1)O)C(=O)C3=C(O2)C(=C(C=C3O)O)OC

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.05830272

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  11  8
10  13  8
11  15  8
13  17  8
14  18  8
15  19  8
16  20  8
17  18  8
19  20  8
8  10  8
8  12  8
8  14  8
9  11  8
9  12  8
9  16  8

$$$$
