120048
 OpenBabel05082101102D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.5981   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  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 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
120048

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
285

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAACASggAICCAAABACIAKDSCAIACAAgIAAICABAAEgAAAAAAAQCAAAAQAAIAYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-methyl-4-oxo-pyran-3-yl) acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (2-methyl-4-oxo-3-pyranyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2-methyl-4-oxopyran-3-yl) acetate

>  <PUBCHEM_IUPAC_NAME>
(2-methyl-4-oxopyran-3-yl) acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-methyl-4-oxidanylidene-pyran-3-yl) ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (4-keto-2-methyl-pyran-3-yl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8O4/c1-5-8(12-6(2)9)7(10)3-4-11-5/h3-4H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NRQULFRLDJKNGP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.5

>  <PUBCHEM_EXACT_MASS>
168.042259

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
168.15

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)C=CO1)OC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)C=CO1)OC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.042259

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  5  8
5  6  8
6  7  8
7  9  8
9  10  8

$$$$
