70681518
  -OEChem-04242422282D

 39 41  0     0  0  0  0  0  0999 V2000
    6.0682   -1.6566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984   -1.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8167    1.3780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.3434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282    0.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282   -1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343   -1.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343   -0.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4663   -1.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3304   -1.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1984   -1.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0625   -1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2022   -0.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8210   -2.3113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700    0.1762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    0.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -2.3113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.1762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8667   -0.7107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0696   -0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3280   -2.3075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500    1.6941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7504   -2.2299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5982   -2.0062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3745   -1.1584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8222   -0.1932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2046    0.4292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5822   -0.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 32  1  0  0  0  0
  4 10  2  0  0  0  0
  5 17  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70681518

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
470

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADASgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuYeI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,6-dihydroxy-3-(3-methylbut-2-enoxy)xanthen-9-one

> <PUBCHEM_IUPAC_CAS_NAME>
1,6-dihydroxy-3-(3-methylbut-2-enoxy)-9-xanthenone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,6-dihydroxy-3-(3-methylbut-2-enoxy)xanthen-9-one

> <PUBCHEM_IUPAC_NAME>
1,6-dihydroxy-3-(3-methylbut-2-enoxy)xanthen-9-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,6-dihydroxy-3-(3-methylbut-2-enoxy)xanthone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16O5/c1-10(2)5-6-22-12-8-14(20)17-16(9-12)23-15-7-11(19)3-4-13(15)18(17)21/h3-5,7-9,19-20H,6H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZKSQDPWNDFBSBM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
312.09977361

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16O5

> <PUBCHEM_MOLECULAR_WEIGHT>
312.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCOC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCOC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3)O)O)C

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.09977361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

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

$$$$