6885
 OpenBabel05082101102D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.2619   -0.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -1.7493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156   -1.4916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6885

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
153

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAGgAAAAAADACgmAIwCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYeKyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3H-isobenzofuran-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3H-isobenzofuran-1-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3<I>H</I>-2-benzofuran-1-one

>  <PUBCHEM_IUPAC_NAME>
3H-2-benzofuran-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3H-2-benzofuran-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phthalide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2

>  <PUBCHEM_IUPAC_INCHIKEY>
WNZQDUSMALZDQF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.8

>  <PUBCHEM_EXACT_MASS>
134.036779

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H6O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
134.13

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2=CC=CC=C2C(=O)O1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2=CC=CC=C2C(=O)O1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
134.036779

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
3  4  8
3  6  8
4  8  8
6  9  8
8  10  8
9  10  8

$$$$
