10241
  -OEChem-09190815272D

 22 24  0     0  0  0  0  0  0999 V2000
    4.5274    1.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -0.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -0.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    0.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    0.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -1.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -1.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    0.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    0.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -1.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -1.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547   -0.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139   -2.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -2.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    0.8981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    0.8981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1459   -1.9154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -1.9154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607   -0.3312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941   -0.3312    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  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
10241

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
222

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGABQAAAGgAAAAAADASAmAAwAIAAAACIAqBSAAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiMCOgAAAAAAQAAAAAAAAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
fluoren-9-one

> <PUBCHEM_IUPAC_CAS_NAME>
9-fluorenone

> <PUBCHEM_IUPAC_NAME>
fluoren-9-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
fluoren-9-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
fluoren-9-one

> <PUBCHEM_NIST_INCHI>
InChI=1/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H

> <PUBCHEM_CACTVS_XLOGP>
3.5

> <PUBCHEM_EXACT_MASS>
180.057515

> <PUBCHEM_MOLECULAR_FORMULA>
C13H8O

> <PUBCHEM_MOLECULAR_WEIGHT>
180.20202

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C3=CC=CC=C3C2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C3=CC=CC=C3C2=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.057515

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
153495

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000486259

> <PUBCHEM_SUBSTANCE_SYNONYM>
486-25-9
9-Fluorenone
9-Oxofluorene
9H-Fluoren-9-one
AI3-00858
CCRIS 593
Diphenylene ketone
EINECS 207-630-7
FLUORENONE
Fluoren-9-one
HSDB 5490
NSC 5181

> <PUBCHEM_GENERIC_REGISTRY_NAME>
486-25-9

> <PUBCHEM_XREF_EXT_ID>
000486259

> <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=000486259

> <PUBCHEM_CID_ASSOCIATIONS>
10241  1

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  13  8
12  14  8
2  4  8
2  7  8
3  5  8
3  8  8
4  9  8
5  10  8
7  11  8
8  12  8
9  13  8

$$$$