984
  DSViewer          3D                             0

 49 48  0  0  0  0  0  0  0  0999 V2000
   -1.6199    0.4770   -0.0000 O   0  0  0  0  0  0  0  0  0  1
    9.5358   -0.1262    0.0003 C   0  0  0  0  0  0  0  0  0  2
    8.2795    0.7660    0.0001 C   0  0  0  0  0  0  0  0  0  3
   10.7974    0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  4
    7.0177   -0.1188    0.0003 C   0  0  0  0  0  0  0  0  0  5
   12.0528   -0.1344    0.0002 C   0  0  0  0  0  0  0  0  0  6
    5.7623    0.7747    0.0001 C   0  0  0  0  0  0  0  0  0  7
   13.3149    0.7488   -0.0000 C   0  0  0  0  0  0  0  0  0  8
    4.4995   -0.1080    0.0003 C   0  0  0  0  0  0  0  0  0  9
   14.5680   -0.1465    0.0002 C   0  0  0  0  0  0  0  0  0 10
    3.2465    0.7881    0.0001 C   0  0  0  0  0  0  0  0  0 11
   15.8309    0.7346   -0.0001 C   0  0  0  0  0  0  0  0  0 12
    1.9825   -0.0919    0.0003 C   0  0  0  0  0  0  0  0  0 13
   17.0826   -0.1627    0.0001 C   0  0  0  0  0  0  0  0  0 14
    0.7316    0.8066    0.0000 C   0  0  0  0  0  0  0  0  0 15
   18.3464    0.7171   -0.0001 C   0  0  0  0  0  0  0  0  0 16
   -0.5025   -0.0494    0.0001 C   0  0  0  0  0  0  0  0  0 17
    9.5340   -0.7551    0.8906 H   0  0  0  0  0  0  0  0  0 18
    9.5339   -0.7556   -0.8897 H   0  0  0  0  0  0  0  0  0 19
    8.2814    1.3953    0.8901 H   0  0  0  0  0  0  0  0  0 20
    8.2814    1.3949   -0.8902 H   0  0  0  0  0  0  0  0  0 21
   10.7995    1.3876   -0.8903 H   0  0  0  0  0  0  0  0  0 22
   10.7995    1.3880    0.8900 H   0  0  0  0  0  0  0  0  0 23
    7.0155   -0.7481   -0.8897 H   0  0  0  0  0  0  0  0  0 24
    7.0155   -0.7476    0.8906 H   0  0  0  0  0  0  0  0  0 25
   12.0504   -0.7633    0.8905 H   0  0  0  0  0  0  0  0  0 26
   12.0503   -0.7637   -0.8898 H   0  0  0  0  0  0  0  0  0 27
    5.7650    1.4040    0.8901 H   0  0  0  0  0  0  0  0  0 28
    5.7650    1.4036   -0.8902 H   0  0  0  0  0  0  0  0  0 29
   13.3180    1.3777   -0.8903 H   0  0  0  0  0  0  0  0  0 30
   13.3180    1.3781    0.8899 H   0  0  0  0  0  0  0  0  0 31
    4.4961   -0.7373   -0.8897 H   0  0  0  0  0  0  0  0  0 32
    4.4961   -0.7368    0.8906 H   0  0  0  0  0  0  0  0  0 33
   14.5645   -0.7753    0.8905 H   0  0  0  0  0  0  0  0  0 34
   14.5645   -0.7758   -0.8898 H   0  0  0  0  0  0  0  0  0 35
    3.2504    1.4174    0.8901 H   0  0  0  0  0  0  0  0  0 36
    3.2505    1.4170   -0.8902 H   0  0  0  0  0  0  0  0  0 37
   15.8349    1.3634   -0.8904 H   0  0  0  0  0  0  0  0  0 38
   15.8349    1.3639    0.8899 H   0  0  0  0  0  0  0  0  0 39
    1.9779   -0.7212   -0.8897 H   0  0  0  0  0  0  0  0  0 40
    1.9778   -0.7207    0.8906 H   0  0  0  0  0  0  0  0  0 41
   17.0782   -0.7915    0.8904 H   0  0  0  0  0  0  0  0  0 42
   17.0782   -0.7920   -0.8899 H   0  0  0  0  0  0  0  0  0 43
    0.7368    1.4358    0.8900 H   0  0  0  0  0  0  0  0  0 44
    0.7368    1.4354   -0.8903 H   0  0  0  0  0  0  0  0  0 45
   19.2320    0.0817    0.0000 H   0  0  0  0  0  0  0  0  0 46
   18.3516    1.3468    0.8896 H   0  0  0  0  0  0  0  0  0 47
   18.3515    1.3464   -0.8901 H   0  0  0  0  0  0  0  0  0 48
   -0.4120   -1.1356    0.0004 H   0  0  0  0  0  0  0  0  0 49
  1 17  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 18  1  0  0  0
  2 19  1  0  0  0
  3  5  1  0  0  0
  3 20  1  0  0  0
  3 21  1  0  0  0
  4  6  1  0  0  0
  4 22  1  0  0  0
  4 23  1  0  0  0
  5  7  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  6  8  1  0  0  0
  6 26  1  0  0  0
  6 27  1  0  0  0
  7  9  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8 10  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 11  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 12  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 13  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 14  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 15  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 16  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 17  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 49  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
984

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
143

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAAAIAAgQgAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hexadecanal

> <PUBCHEM_IUPAC_CAS_NAME>
hexadecanal

> <PUBCHEM_IUPAC_NAME>
hexadecanal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexadecanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
NIOYUNMRJMEDGI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.1

> <PUBCHEM_EXACT_MASS>
240.245

> <PUBCHEM_MOLECULAR_FORMULA>
C16H32O

> <PUBCHEM_MOLECULAR_WEIGHT>
240.425

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.245

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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

$$$$
