518573
 OpenBabel05082101102D

 54 54  0  0  1  0  0  0  0  0999 V2000
   14.1244   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.3923   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0463    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6477    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6010    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2024    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
518573

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
238

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIzKDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6-tridecyltetrahydropyran-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
6-tridecyl-2-oxanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
6-tridecyloxan-2-one

>  <PUBCHEM_IUPAC_NAME>
6-tridecyloxan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-tridecyloxan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-tridecyltetrahydropyran-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(19)20-17/h17H,2-16H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VVLRVPJYFLFSQG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
6.9

>  <PUBCHEM_EXACT_MASS>
282.25588

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H34O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
282.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCC1CCCC(=O)O1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCC1CCCC(=O)O1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.25588

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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

$$$$
