61334
 OpenBabel05082101102D

 22 22  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
    2.1810   -0.1964    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
    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
    4.1701    0.0127    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
    2.5016    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  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61334

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
264

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABACIAIDQCAIACAAgIAAACAFAAEgAAAAAAAQCAAAFwAAIAQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,5-dimethyl-4-oxo-3-furyl) acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (2,5-dimethyl-4-oxo-3-furanyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2,5-dimethyl-4-oxofuran-3-yl) acetate

>  <PUBCHEM_IUPAC_NAME>
(2,5-dimethyl-4-oxofuran-3-yl) acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2,5-dimethyl-4-oxidanylidene-furan-3-yl) ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (4-keto-2,5-dimethyl-3-furyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10O4/c1-4-7(10)8(5(2)11-4)12-6(3)9/h4H,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VPKIUOQJQJVLRW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.8

>  <PUBCHEM_EXACT_MASS>
170.057909

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H10O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.16

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

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

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.057909

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
5  9  3

$$$$
