31291
 OpenBabel05082101102D

 43 42  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4344    0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8144    1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31291

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
121

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAAAIAAgQgAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
tetradecanal

>  <PUBCHEM_IUPAC_CAS_NAME>
tetradecanal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
tetradecanal

>  <PUBCHEM_IUPAC_NAME>
tetradecanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tetradecanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
myristaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h14H,2-13H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
UHUFTBALEZWWIH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
6

>  <PUBCHEM_EXACT_MASS>
212.214016

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H28O

>  <PUBCHEM_MOLECULAR_WEIGHT>
212.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCC=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.214016

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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

$$$$
