89559
 OpenBabel05082101102D

 25 25  0  0  1  0  0  0  0  0999 V2000
    3.7601   -0.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.1816    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2144   -0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086    0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -1.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087   -0.8724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    0.7259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    0.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -0.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233   -0.6780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029   -0.5122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486    1.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689    0.9203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    1.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7170   -0.3601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4982    0.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001    0.8192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    1.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
89559

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
161

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABACIACDSCAAAAAAgAAAICAAAAEgABAIAIQACEAAEgAAIIYOAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-pentyl-2H-furan-5-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-pentyl-2H-furan-5-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-pentyl-2<I>H</I>-furan-5-one

>  <PUBCHEM_IUPAC_NAME>
2-pentyl-2H-furan-5-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-pentyl-2H-furan-5-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amyl-2H-furan-5-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14O2/c1-2-3-4-5-8-6-7-9(10)11-8/h6-8H,2-5H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MXZSZHJBUODOJK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
154.09938

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H14O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1C=CC(=O)O1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1C=CC(=O)O1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.09938

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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  3  3

$$$$
