61835
 OpenBabel05082101102D

 36 36  0  0  1  0  0  0  0  0999 V2000
    8.0391   -0.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7219   -0.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1381   -0.3085    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9156    0.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3563   -0.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5391    1.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254   -0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5391    1.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6436   -1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1626    0.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9400   -0.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -1.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075   -0.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5290    1.1512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3570    0.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330   -1.4610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8212   -1.3422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6770    2.0527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9805    1.7173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7487   -0.0376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9605   -0.1564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0977    1.7173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4011    2.0527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203   -1.7192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084   -1.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7212    0.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5491    1.1512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360   -0.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -0.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -1.9773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957   -1.8585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265   -0.5058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -0.8564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735   -1.6601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61835

>  <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>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABIAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7-hexyloxepan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
7-hexyl-2-oxepanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
7-hexyloxepan-2-one

>  <PUBCHEM_IUPAC_NAME>
7-hexyloxepan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-hexyloxepan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-hexyloxepan-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O2/c1-2-3-4-5-8-11-9-6-7-10-12(13)14-11/h11H,2-10H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FRTMRFCNTDDSOB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.4

>  <PUBCHEM_EXACT_MASS>
198.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
198.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC1CCCCC(=O)O1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC1CCCCC(=O)O1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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  5  3

$$$$
