699513
  -OEChem-06191303022D

 23 24  0     0  0  0  0  0  0999 V2000
    2.9230    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.7444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.7444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    1.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965    2.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    2.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
699513

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
218

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABgAAAGgAAAAAADQSgkAIwBIAABECIAKhSgAACCAAkIAAIiAEGCMgMJjKMNRqCGSCkwBEIqYeLyrCuAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(2-furyl)cyclohexane-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
5-(2-furanyl)cyclohexane-1,3-dione

> <PUBCHEM_IUPAC_NAME>
5-(furan-2-yl)cyclohexane-1,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(furan-2-yl)cyclohexane-1,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(2-furyl)cyclohexane-1,3-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H10O3/c11-8-4-7(5-9(12)6-8)10-2-1-3-13-10/h1-3,7H,4-6H2

> <PUBCHEM_IUPAC_INCHIKEY>
FYLTVHCMIYGVPZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
178.062994

> <PUBCHEM_MOLECULAR_FORMULA>
C10H10O3

> <PUBCHEM_MOLECULAR_WEIGHT>
178.1846

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(CC(=O)CC1=O)C2=CC=CO2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(CC(=O)CC1=O)C2=CC=CO2

> <PUBCHEM_CACTVS_TPSA>
47.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.062994

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  13  8
1  8  8
11  12  8
12  13  8
8  11  8

$$$$