4481697
  -OEChem-05251306312D

 34 35  0     0  0  0  0  0  0999 V2000
    2.0000   -0.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.7693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.7693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -3.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -3.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -3.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -3.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  9  2  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4481697

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
371

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGgAACAAADgSAmAAyBoAAAgCIAqBSAAACAAAgIAAIiAEGCMgIJjKKERKAcAAkwBEImYeIymAvAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2-hydroxyphenyl)methylene]-5,5-dimethyl-cyclohexane-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2-hydroxyphenyl)methylidene]-5,5-dimethylcyclohexane-1,3-dione

> <PUBCHEM_IUPAC_NAME>
2-[(2-hydroxyphenyl)methylidene]-5,5-dimethylcyclohexane-1,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2-hydroxyphenyl)methylidene]-5,5-dimethyl-cyclohexane-1,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,5-dimethyl-2-salicylidene-cyclohexane-1,3-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16O3/c1-15(2)8-13(17)11(14(18)9-15)7-10-5-3-4-6-12(10)16/h3-7,16H,8-9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
XFHIGSLFPABXKO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
244.109944

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16O3

> <PUBCHEM_MOLECULAR_WEIGHT>
244.28574

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC(=O)C(=CC2=CC=CC=C2O)C(=O)C1)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC(=O)C(=CC2=CC=CC=C2O)C(=O)C1)C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.109944

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
17

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8

$$$$