3017596
 OpenBabel05082101102D

 23 23  0  0  1  0  0  0  0  0999 V2000
    4.6701   -1.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.8217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579    0.8217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791   -0.9384    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1701    0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -0.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100   -1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5761   -1.5508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2386   -1.8371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198   -1.4390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218   -0.6577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -0.6577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204   -1.4390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016   -1.8371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    0.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    0.1212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    1.8906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    2.0278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    1.1618    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  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  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
  7  9  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 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3017596

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
205

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICAAAABACIAIBQAAIACAAgIAAACAFAAEgAAAAAAAQCAAAFwAAIAQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12O3/c1-4-10-8-6(3)11-5(2)7(8)9/h5H,4H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
AILFSZXBRNLVHY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.4

>  <PUBCHEM_EXACT_MASS>
156.078644

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H12O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
156.18

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(OC(C1=O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(OC(C1=O)C)C

>  <PUBCHEM_CACTVS_TPSA>
35.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.078644

>  <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

$$$$
