8369
 OpenBabel05082101102D

 15 15  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
    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
    5.4641    0.3450    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
    5.7741   -0.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.8819    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  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8369

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
200

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAACASggAICAAAABgCIAKBSAAIACAAgIAAICABAAEgAAAAAAAAAQAAAQAAIAYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-hydroxy-2-methylpyran-4-one

>  <PUBCHEM_IUPAC_NAME>
3-hydroxy-2-methylpyran-4-one

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XPCTZQVDEJYUGT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.4

>  <PUBCHEM_EXACT_MASS>
126.031694

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H6O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
126.11

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

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

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
126.031694

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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  4  8
1  9  8
4  5  8
5  7  8
7  8  8
8  9  8

$$$$
