3066538
 OpenBabel05082101102D

 20 20  0  0  1  0  0  0  0  0999 V2000
    3.9680   -1.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    1.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    1.2206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -0.4350    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2079   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680    0.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680    0.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0558    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620   -1.0474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883   -0.7224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667   -0.6266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -1.5932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -2.3286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064   -1.8511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2267    1.9211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4985    1.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4147    1.7222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3066538

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
172

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAADBSggAICAAAABgCIAoBSAAIACAAgIAAAAAFAAEgAFBYAAQQAQAAE4AAAEIHAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethyl-4-(hydroxymethyl)furan-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-4-(hydroxymethyl)-3-furanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethyl-4-(hydroxymethyl)furan-3-one

>  <PUBCHEM_IUPAC_NAME>
2-ethyl-4-(hydroxymethyl)furan-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethyl-4-(hydroxymethyl)furan-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethyl-4-methylol-furan-3-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H10O3/c1-2-6-7(9)5(3-8)4-10-6/h4,6,8H,2-3H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KXYCNEIORCQEFU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.7

>  <PUBCHEM_EXACT_MASS>
142.062994

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H10O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
142.15

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1C(=O)C(=CO1)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1C(=O)C(=CO1)CO

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.062994

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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  5  3

$$$$
