6735
  -OEChem-05050814472D

 18 19  0     0  0  0  0  0  0999 V2000
    4.9889    1.3776    0.0000 O   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
    5.2619   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.1224    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   -1.3776    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
    5.2157   -1.4916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -0.7924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227    0.0371    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  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  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>
6735

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
151

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAGABAAAAGgAAAAAADASAmAAwAIAAAACIAqBSAAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiICOgAAAAAAQAAAAAAAAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
indan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-indanone

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
indan-1-one

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

> <PUBCHEM_CACTVS_XLOGP>
1.5

> <PUBCHEM_EXACT_MASS>
132.057515

> <PUBCHEM_MOLECULAR_FORMULA>
C9H8O

> <PUBCHEM_MOLECULAR_WEIGHT>
132.15922

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)C2=CC=CC=C21

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)C2=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>
4672

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C01504

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 83-33-0
ChEBI: 17404
3DMET: B00309
Is a reactant or product of enzyme EC 1.1.1.112
Is a reactant or product of enzyme EC 1.14.12.-

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-Indanone
83-33-0
C01504
Hydrindone
Indanone

> <PUBCHEM_GENERIC_REGISTRY_NAME>
83-33-0

> <PUBCHEM_XREF_EXT_ID>
C01504

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C01504

> <PUBCHEM_CID_ASSOCIATIONS>
6735  1

> <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  7  8
5  8  8
7  9  8
8  10  8
9  10  8

$$$$