68108
  -OEChem-05112409562D

 17 18  0     0  0  0  0  0  0999 V2000
    5.5321   -0.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  2  0  0  0  0
  7 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
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68108

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
196

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAAAAAADACgmAIwCIAABACIAiDSCAACCAAkIAAIiAEACMgIJjKANRiAMQAkwAEIqYeIyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
isochromen-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-benzopyran-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
isochromen-1-one

> <PUBCHEM_IUPAC_NAME>
isochromen-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
isochromen-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
isocoumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H

> <PUBCHEM_IUPAC_INCHIKEY>
IQZZFVDIZRWADY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
146.036779430

> <PUBCHEM_MOLECULAR_FORMULA>
C9H6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
146.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=COC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=COC2=O

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
146.036779430

> <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>
1  11  8
1  8  8
3  4  8
3  5  8
3  7  8
4  6  8
4  8  8
5  9  8
6  10  8
7  11  8
9  10  8

$$$$