11983
  -OEChem-09190815192D

 18 19  0     0  0  0  0  0  0999 V2000
    6.2619    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.5000    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
    5.2619    0.0000    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
    2.8660   -1.0000    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
    5.2157    1.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    1.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -1.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2157   -1.1140    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
    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  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
11983

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
135

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAGABAAAAGgAAAAAADASAmAAwAIAAAACIAqBSAAACAAAgAAAIiAEAAIgIIDKAFRCAIAAggAAIiAcIiICOgAAAAAAQAAAAAAAAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
indan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-indanone

> <PUBCHEM_IUPAC_NAME>
1,3-dihydroinden-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-dihydroinden-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
indan-2-one

> <PUBCHEM_NIST_INCHI>
InChI=1/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2

> <PUBCHEM_CACTVS_XLOGP>
1.2

> <PUBCHEM_EXACT_MASS>
132.057515

> <PUBCHEM_MOLECULAR_FORMULA>
C9H8O

> <PUBCHEM_MOLECULAR_WEIGHT>
132.15922

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(=O)CC2=CC=CC=C21

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(=O)CC2=CC=CC=C21

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
132.057515

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
155294

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000615134

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,3-Dihydro-2H-inden-2-one
2-INDANONE
2H-Inden-2-one, 1,3-dihydro-
4-07-00-01002 (Beilstein Handbook Reference)
615-13-4
AI3-39163
BRN 0636550
EINECS 210-410-3
Indan-2-one

> <PUBCHEM_GENERIC_REGISTRY_NAME>
615-13-4

> <PUBCHEM_XREF_EXT_ID>
000615134

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000615134

> <PUBCHEM_CID_ASSOCIATIONS>
11983  1

> <PUBCHEM_BONDANNOTATIONS>
2  3  8
2  7  8
3  8  8
7  9  8
8  10  8
9  10  8

$$$$