17697
  -OEChem-11232503332D

 46 45  0     0  0  0  0  0  0999 V2000
   14.9904   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6637   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  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
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17697

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
131

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAAAIAAgQgAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
pentadecanal

> <PUBCHEM_IUPAC_CAS_NAME>
pentadecanal

> <PUBCHEM_IUPAC_NAME_MARKUP>
pentadecanal

> <PUBCHEM_IUPAC_NAME>
pentadecanal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pentadecanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pentadecanal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XGQJZNCFDLXSIJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.5

> <PUBCHEM_EXACT_MASS>
226.229665576

> <PUBCHEM_MOLECULAR_FORMULA>
C15H30O

> <PUBCHEM_MOLECULAR_WEIGHT>
226.40

> <PUBCHEM_SMILES>
CCCCCCCCCCCCCCC=O

> <PUBCHEM_CONNECTIVITY_SMILES>
CCCCCCCCCCCCCCC=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.229665576

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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

$$$$
