6811
  -OEChem-05302104162D

 15 16  0     0  0  0  0  0  0999 V2000
    5.2619    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6811

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
187

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAGgAAAAAADACAmAAwCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYeLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
isobenzofuran-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
isobenzofuran-1,3-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-benzofuran-1,3-dione

> <PUBCHEM_IUPAC_NAME>
2-benzofuran-1,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-benzofuran-1,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phthalic anhydride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H

> <PUBCHEM_IUPAC_INCHIKEY>
LGRFSURHDFAFJT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
148.016043985

> <PUBCHEM_MOLECULAR_FORMULA>
C8H4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
148.11

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)OC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)OC2=O

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
148.016043985

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
10  11  8
4  5  8
4  6  8
5  7  8
6  10  8
7  11  8

$$$$
