5321980
  -OEChem-04282423572D

 32 34  0     0  0  0  0  0  0999 V2000
    2.8641   -0.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785    1.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602   -1.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    1.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.2781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -2.3127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -2.3127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319    0.1748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.2180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    1.6519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8118    1.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361   -1.7237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4663   -0.8776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6203   -0.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 18  2  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5321980

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAADBUAAAGgAACAAADASAmAIyDsAABgCIAiDSCAACCAAkIAAAiAEGCMgMJzaGNRqCcWAl4BUIuQeI7PzO4AADCAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9,10-dihydroxy-7-methoxy-3-methyl-benzo[g]isochromen-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
9,10-dihydroxy-7-methoxy-3-methyl-1-benzo[g][2]benzopyranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
9,10-dihydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one

> <PUBCHEM_IUPAC_NAME>
9,10-dihydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-methoxy-3-methyl-9,10-bis(oxidanyl)benzo[g]isochromen-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9,10-dihydroxy-7-methoxy-3-methyl-benz[g]isochromen-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h3-6,16-17H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WEHXAEGTVPWKDY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
272.06847348

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12O5

> <PUBCHEM_MOLECULAR_WEIGHT>
272.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O)OC

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.06847348

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

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

$$$$
