5646
  -OEChem-04232411552D

 41 43  0     1  0  0  0  0  0999 V2000
    5.9213    1.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7863   -2.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0564   -2.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4260    0.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    0.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4804   -2.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    2.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4213   -0.3008    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4213   -0.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7304    0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1063   -1.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1268   -0.8768    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1123    0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123   -1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   -1.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7458    0.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4487    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969    0.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7158   -0.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7931   -1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989    1.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7720   -1.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7335   -0.7491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5227   -1.0603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9207   -1.8415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7020   -1.4435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305    1.4743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872   -1.2095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365   -2.0849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119   -2.0356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468   -2.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986   -2.0254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3790   -1.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6454   -0.8115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    2.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183    2.1922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873    1.4514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 34  1  0  0  0  0
  4 17  2  0  0  0  0
  5 20  1  0  0  0  0
  5 38  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 12 26  1  0  0  0  0
 13 18  2  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5646

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
708

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEgBAAAAGgAACAAADwSAmAACBoAABgCIAqBSAAACCAAkIAAAiAEECMgMJzaONBqCeWCl4BUIuQfK7PzPoAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-dibenzofuran-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,6-diacetyl-7,9-dihydroxy-8,9<I>b</I>-dimethyldibenzofuran-1,3-dione

> <PUBCHEM_IUPAC_NAME>
2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-diethanoyl-8,9b-dimethyl-7,9-bis(oxidanyl)dibenzofuran-1,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
usnic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
CUCUKLJLRRAKFN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
344.08960285

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16O7

> <PUBCHEM_MOLECULAR_WEIGHT>
344.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.08960285

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
12  21  3
13  18  8
15  19  8
18  20  8
19  20  8
8  14  3
9  13  8
9  15  8

$$$$