106756
 OpenBabel05082101102D

 33 33  0  0  1  0  0  0  0  0999 V2000
    3.7601    0.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.0507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2601    2.0018    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5202    0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8381   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0460   -2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661    0.4383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    1.9048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1398    0.7633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6064    1.3557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    2.6184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    2.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084   -0.2581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418   -0.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2987   -0.5238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7654    0.0685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    2.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    3.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463    3.1752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2674   -1.5453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8007   -2.1376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577   -1.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -1.2187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4395   -2.9397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1749   -3.4172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524   -2.6819    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 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106756

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
166

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADRSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGKyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-hexyl-4-methyl-tetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5-hexyl-4-methyl-2-oxolanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-hexyl-4-methyloxolan-2-one

>  <PUBCHEM_IUPAC_NAME>
5-hexyl-4-methyloxolan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-hexyl-4-methyl-oxolan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hexyl-4-methyl-tetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20O2/c1-3-4-5-6-7-10-9(2)8-11(12)13-10/h9-10H,3-8H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XNRLAEXLQFIKEY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.6

>  <PUBCHEM_EXACT_MASS>
184.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
184.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC1C(CC(=O)O1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC1C(CC(=O)O1)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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  5  3
4  9  3

$$$$
