12813
  -OEChem-11232504112D

 30 30  0     1  0  0  0  0  0999 V2000
    3.7601   -0.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.2463    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5202   -0.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086    0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -0.8586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -1.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    0.8337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    1.3214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    0.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    0.4955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233   -0.7426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029   -0.5769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    1.3214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    0.8337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486    1.0214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689    0.8557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6175   -0.3825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3971   -0.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0666    0.3733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1124    1.2489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    1.2948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12813

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
143

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGKyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-hexyltetrahydrofuran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-hexyl-2-oxolanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-hexyloxolan-2-one

> <PUBCHEM_IUPAC_NAME>
5-hexyloxolan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-hexyloxolan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hexyltetrahydrofuran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IFYYFLINQYPWGJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
170.130679813

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
170.25

> <PUBCHEM_SMILES>
CCCCCCC1CCC(=O)O1

> <PUBCHEM_CONNECTIVITY_SMILES>
CCCCCCC1CCC(=O)O1

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.130679813

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
3  4  3

$$$$
