53426546
 OpenBabel05082101102D

 21 21  0  0  1  0  0  0  0  0999 V2000
    4.2601   -1.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    1.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -1.1149    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7601    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416   -1.6673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -1.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -2.4255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -2.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -0.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    0.3368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    0.7348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    1.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    2.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    2.4609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
53426546

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
250

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADBSggAICAAAABACIAoBQAAIACAAgIAAACAFAAEgAABIIAAQCAAAEwAAIAQOKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-acetyl-2,5-dimethyl-furan-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
4-acetyl-2,5-dimethyl-3-furanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-acetyl-2,5-dimethylfuran-3-one

>  <PUBCHEM_IUPAC_NAME>
4-acetyl-2,5-dimethylfuran-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-ethanoyl-2,5-dimethyl-furan-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-acetyl-2,5-dimethyl-furan-3-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10O3/c1-4(9)7-5(2)11-6(3)8(7)10/h6H,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PAQLUNHARDKSPD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.7

>  <PUBCHEM_EXACT_MASS>
154.062994

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H10O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.16

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(=O)C(=C(O1)C)C(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(=O)C(=C(O1)C)C(=O)C

>  <PUBCHEM_CACTVS_TPSA>
43.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.062994

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
4  8  3

$$$$
