70692085
  -OEChem-05032423432D

 52 54  0     0  0  0  0  0  0999 V2000
    6.0682   -0.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8167    2.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984   -0.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282    1.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282   -0.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984    1.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597   -1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4663    1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4712   -2.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3304    1.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -3.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430   -3.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1984    1.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3266    2.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5386   -1.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9291   -1.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8210   -0.8028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9951    2.3525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1980    2.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    2.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.6847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -1.3889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4687    0.7593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500    3.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5960   -0.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -2.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0777   -3.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272   -3.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -3.7231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835   -3.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468   -2.6421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8904    0.8479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7365    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5063    1.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9466    2.8851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3242    3.5027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7066    2.8803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 38  1  0  0  0  0
  3 12  2  0  0  0  0
  4 16  1  0  0  0  0
  4 39  1  0  0  0  0
  5 18  1  0  0  0  0
  5 40  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 21  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 17 22  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70692085

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
631

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADASAmAAyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuYeI7OzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one

> <PUBCHEM_IUPAC_CAS_NAME>
1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)-9-xanthenone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one

> <PUBCHEM_IUPAC_NAME>
1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5-bis(3-methylbut-2-enyl)-1,3,6-tris(oxidanyl)xanthen-9-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24O5/c1-12(2)5-7-14-18(25)11-19-20(21(14)26)22(27)16-9-10-17(24)15(23(16)28-19)8-6-13(3)4/h5-6,9-11,24-26H,7-8H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
RVOQPECMPLUENG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
380.16237386

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24O5

> <PUBCHEM_MOLECULAR_WEIGHT>
380.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC1=C(C=CC2=C1OC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC1=C(C=CC2=C1OC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)O)C

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.16237386

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  7  8
10  15  8
11  13  8
11  16  8
15  16  8
18  20  8
19  20  8
6  10  8
6  12  8
6  13  8
7  8  8
7  9  8
8  12  8
8  19  8
9  18  8

$$$$