14270
  -OEChem-11232503022D

 18 18  0     0  0  0  0  0  0999 V2000
    2.0000   -0.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -1.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -1.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -1.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -1.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -0.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    0.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    0.5803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801    1.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    1.2694    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  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14270

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
154

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADASAgAACAAAAAACIAoBQAAAAAAAgAAAACAEAAEgAABIAAAAAAAAAgAAIAQMIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-dimethylcyclopent-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
2,3-dimethyl-1-cyclopent-2-enone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-dimethylcyclopent-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
2,3-dimethylcyclopent-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dimethylcyclopent-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3-dimethylcyclopent-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H10O/c1-5-3-4-7(8)6(5)2/h3-4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
UZLQSPYGTUMKGS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
110.073164938

> <PUBCHEM_MOLECULAR_FORMULA>
C7H10O

> <PUBCHEM_MOLECULAR_WEIGHT>
110.15

> <PUBCHEM_SMILES>
CC1=C(C(=O)CC1)C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1=C(C(=O)CC1)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
110.073164938

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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_COORDINATE_TYPE>
1
5
255

$$$$
