53488202
  -OEChem-04242409462D

 27 27  0     1  0  0  0  0  0999 V2000
    2.0000   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  3  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53488202

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
257

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADQSAgAAAAAAAAABIGIAQAAgAAAAAAAAAAAEAAAAAABIIAAAAAAAAAAAAAAEIioCuAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-pent-4-ynylcyclohexane-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
4-pent-4-ynylcyclohexane-1,3-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-pent-4-ynylcyclohexane-1,3-dione

> <PUBCHEM_IUPAC_NAME>
4-pent-4-ynylcyclohexane-1,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-pent-4-ynylcyclohexane-1,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-pent-4-ynylcyclohexane-1,3-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O2/c1-2-3-4-5-9-6-7-10(12)8-11(9)13/h1,9H,3-8H2

> <PUBCHEM_IUPAC_INCHIKEY>
UNMICBPHYXLMRA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
178.099379685

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14O2

> <PUBCHEM_MOLECULAR_WEIGHT>
178.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCCC1CCC(=O)CC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCCC1CCC(=O)CC1=O

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.099379685

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
8

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  5  3

$$$$
