21059
 OpenBabel05082101102D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.5981   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6550    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 18  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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  9  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
M  END
>  <PUBCHEM_COMPOUND_CID>
21059

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
213

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAACASggAICAAAABgCIAKBSAAIACAAgIAAICABAAEgAAAAAAAAAQAAAQAAIAYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethyl-3-hydroxy-pyran-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-3-hydroxy-4-pyranone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethyl-3-hydroxypyran-4-one

>  <PUBCHEM_IUPAC_NAME>
2-ethyl-3-hydroxypyran-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethyl-3-oxidanyl-pyran-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethyl-3-hydroxy-pyran-4-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YIKYNHJUKRTCJL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.8

>  <PUBCHEM_EXACT_MASS>
140.047344

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H8O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
140.14

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(C(=O)C=CO1)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(C(=O)C=CO1)O

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
140.047344

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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  8  8
8  9  8
9  10  8

$$$$
