78092
  -OEChem-12090814592D

 19 20  0     0  0  0  0  0  0999 V2000
    2.8660    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
78092

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
165

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAGgAAAAAADACgmAIwCIAABACIAiDSCAACAAAgAAAIiAEACIgIJjKANRiCMAAkwAEIqAeIzKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
isochroman-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-isochromanone

> <PUBCHEM_IUPAC_NAME>
isochroman-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
isochroman-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
isochroman-3-one

> <PUBCHEM_NIST_INCHI>
InChI=1/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2

> <PUBCHEM_CACTVS_XLOGP>
1.5

> <PUBCHEM_EXACT_MASS>
148.05243

> <PUBCHEM_MOLECULAR_FORMULA>
C9H8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
148.15862

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2=CC=CC=C2COC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2=CC=CC=C2COC1=O

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
148.05243

> <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_SUBSTANCE_ID>
12075320

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ZINC

> <PUBCHEM_EXT_DATASOURCE_REGID>
ZINC01530894

> <PUBCHEM_SUBSTANCE_COMMENT>
<a target=_blank href="http://www.acros.be/DesktopModules/Acros_Search_Results/Acros_Search_Results.aspx?search_type=CatalogSearch&SearchString=37013">Acros Organics 37013</A>
<a target=_blank href="mailto:lin@mdpi.org?SUBJECT=price and availability of 16340">Molecular Diversity Preservation International 16340</A>

> <PUBCHEM_SUBSTANCE_SYNONYM>
4385-35-7
ZINC01530894

> <PUBCHEM_GENERIC_REGISTRY_NAME>
4385-35-7

> <PUBCHEM_XREF_EXT_ID>
ZINC01530894

> <PUBCHEM_EXT_DATASOURCE_URL>
http://zinc.docking.org/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://zinc.docking.org/srchdb.pl?zinc=1530894

> <PUBCHEM_CID_ASSOCIATIONS>
78092  1

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
3  4  8
3  7  8
4  8  8
7  10  8
8  11  8

$$$$