568
  -OEChem-12090815042D

 21 23  0     0  0  0  0  0  0999 V2000
    4.5274    1.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -1.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -1.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547    0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139   -1.7492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -1.7492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    1.3981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    1.3981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1459   -1.4154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -1.4154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    0.1688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941    0.1688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  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 12  2  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 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
568

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
170

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgB/AAAGgAAAAAADASAmAAwBsAABECIAqBSAAACCAAkIAAIiAEGCMgMJjKENRqCOSCkwBEIqYeIyOCOgAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dibenzofuran

> <PUBCHEM_IUPAC_CAS_NAME>
dibenzofuran

> <PUBCHEM_IUPAC_NAME>
dibenzofuran

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dibenzofuran

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dibenzofuran

> <PUBCHEM_NIST_INCHI>
InChI=1/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H

> <PUBCHEM_CACTVS_XLOGP>
3.4

> <PUBCHEM_EXACT_MASS>
168.057515

> <PUBCHEM_MOLECULAR_FORMULA>
C12H8O

> <PUBCHEM_MOLECULAR_WEIGHT>
168.19132

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C3=CC=CC=C3O2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C3=CC=CC=C3O2

> <PUBCHEM_CACTVS_TPSA>
13.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.057515

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
587963

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
NMRShiftDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
10008777

> <PUBCHEM_SUBSTANCE_SYNONYM>
132-64-9
DIBENZOFURAN
InChI=1/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8
dibenzo[b,d]furan

> <PUBCHEM_GENERIC_REGISTRY_NAME>
132-64-9

> <PUBCHEM_XREF_EXT_ID>
10008777

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.nmrshiftdb.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.nmrshiftdb.org/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/10008777

> <PUBCHEM_CID_ASSOCIATIONS>
568  1

> <PUBCHEM_BONDANNOTATIONS>
1  4  8
1  5  8
10  12  8
11  13  8
2  3  8
2  4  8
2  6  8
3  5  8
3  7  8
4  8  8
5  9  8
6  10  8
7  11  8
8  12  8
9  13  8

$$$$