93040
  -OEChem-05042414582D

 27 28  0     1  0  0  0  0  0999 V2000
    6.3981   -0.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804   -1.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.6758    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856    1.6687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    1.6594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9356    0.3669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5742    0.6434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7979    1.4912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    1.7149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 23  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
93040

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
253

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAACCAAkIAAAiAEGCMgMJzaGNRqCcWAl4BUIuQeI7LzOoAABCAAYAABAAAIQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-hydroxy-6-methoxy-3-methyl-isochroman-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
8-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one

> <PUBCHEM_IUPAC_NAME>
8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methoxy-3-methyl-8-oxidanyl-3,4-dihydroisochromen-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-hydroxy-6-methoxy-3-methyl-isochroman-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
AIFNAMVERSBWPS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
208.07355886

> <PUBCHEM_MOLECULAR_FORMULA>
C11H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
208.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2=C(C(=CC(=C2)OC)O)C(=O)O1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC2=C(C(=CC(=C2)OC)O)C(=O)O1

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.07355886

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  13  8
12  14  8
13  14  8
6  9  3
7  10  8
7  8  8
8  12  8

$$$$