17697
  DSViewer          3D                             0

 46 45  0  0  0  0  0  0  0  0999 V2000
   -1.4141    0.5072   -0.0002 O   0  0  0  0  0  0  0  0  0  1
    8.4758    0.7594    0.0002 C   0  0  0  0  0  0  0  0  0  2
    9.7310   -0.1320    0.0002 C   0  0  0  0  0  0  0  0  0  3
    7.2148   -0.1238    0.0002 C   0  0  0  0  0  0  0  0  0  4
   10.9880    0.7569    0.0002 C   0  0  0  0  0  0  0  0  0  5
    5.9634    0.7732    0.0001 C   0  0  0  0  0  0  0  0  0  6
   12.2467   -0.1290    0.0002 C   0  0  0  0  0  0  0  0  0  7
    4.6990   -0.1048    0.0001 C   0  0  0  0  0  0  0  0  0  8
   13.4999    0.7647    0.0001 C   0  0  0  0  0  0  0  0  0  9
    3.4511    0.7966    0.0000 C   0  0  0  0  0  0  0  0  0 10
   14.7611   -0.1174    0.0000 C   0  0  0  0  0  0  0  0  0 11
    2.1844   -0.0777   -0.0001 C   0  0  0  0  0  0  0  0  0 12
   16.0128    0.7790   -0.0001 C   0  0  0  0  0  0  0  0  0 13
    0.9384    0.8264   -0.0001 C   0  0  0  0  0  0  0  0  0 14
   17.2757   -0.1017   -0.0002 C   0  0  0  0  0  0  0  0  0 15
   -0.2985   -0.0244   -0.0002 C   0  0  0  0  0  0  0  0  0 16
    8.4778    1.3885    0.8904 H   0  0  0  0  0  0  0  0  0 17
    8.4779    1.3885   -0.8899 H   0  0  0  0  0  0  0  0  0 18
    9.7304   -0.7611    0.8904 H   0  0  0  0  0  0  0  0  0 19
    9.7304   -0.7611   -0.8899 H   0  0  0  0  0  0  0  0  0 20
    7.2113   -0.7528   -0.8900 H   0  0  0  0  0  0  0  0  0 21
    7.2113   -0.7529    0.8903 H   0  0  0  0  0  0  0  0  0 22
   10.9873    1.3860   -0.8899 H   0  0  0  0  0  0  0  0  0 23
   10.9873    1.3860    0.8904 H   0  0  0  0  0  0  0  0  0 24
    5.9681    1.4022    0.8903 H   0  0  0  0  0  0  0  0  0 25
    5.9682    1.4023   -0.8900 H   0  0  0  0  0  0  0  0  0 26
   12.2487   -0.7581    0.8903 H   0  0  0  0  0  0  0  0  0 27
   12.2486   -0.7581   -0.8900 H   0  0  0  0  0  0  0  0  0 28
    4.6932   -0.7338   -0.8901 H   0  0  0  0  0  0  0  0  0 29
    4.6931   -0.7339    0.8902 H   0  0  0  0  0  0  0  0  0 30
   13.4970    1.3938   -0.8900 H   0  0  0  0  0  0  0  0  0 31
   13.4971    1.3937    0.8903 H   0  0  0  0  0  0  0  0  0 32
    3.4578    1.4257    0.8902 H   0  0  0  0  0  0  0  0  0 33
    3.4579    1.4257   -0.8901 H   0  0  0  0  0  0  0  0  0 34
   14.7647   -0.7465    0.8902 H   0  0  0  0  0  0  0  0  0 35
   14.7645   -0.7465   -0.8901 H   0  0  0  0  0  0  0  0  0 36
    2.1770   -0.7067   -0.8902 H   0  0  0  0  0  0  0  0  0 37
    2.1769   -0.7067    0.8901 H   0  0  0  0  0  0  0  0  0 38
   16.0088    1.4081   -0.8902 H   0  0  0  0  0  0  0  0  0 39
   16.0090    1.4080    0.8901 H   0  0  0  0  0  0  0  0  0 40
    0.9463    1.4554    0.8901 H   0  0  0  0  0  0  0  0  0 41
    0.9463    1.4555   -0.8902 H   0  0  0  0  0  0  0  0  0 42
   18.1619    0.5329   -0.0002 H   0  0  0  0  0  0  0  0  0 43
   17.2802   -0.7312   -0.8901 H   0  0  0  0  0  0  0  0  0 44
   17.2804   -0.7312    0.8897 H   0  0  0  0  0  0  0  0  0 45
   -0.2126   -1.1110   -0.0002 H   0  0  0  0  0  0  0  0  0 46
  1 16  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 17  1  0  0  0
  2 18  1  0  0  0
  3  5  1  0  0  0
  3 19  1  0  0  0
  3 20  1  0  0  0
  4  6  1  0  0  0
  4 21  1  0  0  0
  4 22  1  0  0  0
  5  7  1  0  0  0
  5 23  1  0  0  0
  5 24  1  0  0  0
  6  8  1  0  0  0
  6 25  1  0  0  0
  6 26  1  0  0  0
  7  9  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  8 10  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  9 11  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 12  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 13  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 14  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 15  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 16  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 46  1  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>
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>
226.23

> <PUBCHEM_MOLECULAR_FORMULA>
C15H30O

> <PUBCHEM_MOLECULAR_WEIGHT>
226.398

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCC=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.23

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
