8175
  DSViewer          3D                             0

 31 30  0  0  0  0  0  0  0  0999 V2000
   -0.4273    0.4966    0.0004 O   0  0  0  0  0  0  0  0  0  1
    6.9461    0.7621    0.0002 C   0  0  0  0  0  0  0  0  0  2
    5.6808   -0.1123    0.0002 C   0  0  0  0  0  0  0  0  0  3
    8.1914   -0.1407    0.0001 C   0  0  0  0  0  0  0  0  0  4
    4.4355    0.7906    0.0003 C   0  0  0  0  0  0  0  0  0  5
    9.4569    0.7340    0.0002 C   0  0  0  0  0  0  0  0  0  6
    3.1700   -0.0838    0.0002 C   0  0  0  0  0  0  0  0  0  7
   10.7032   -0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  8
    1.9243    0.8192    0.0004 C   0  0  0  0  0  0  0  0  0  9
   11.9699    0.7061    0.0001 C   0  0  0  0  0  0  0  0  0 10
    0.6894   -0.0334    0.0003 C   0  0  0  0  0  0  0  0  0 11
    6.9532    1.3913   -0.8898 H   0  0  0  0  0  0  0  0  0 12
    6.9532    1.3911    0.8905 H   0  0  0  0  0  0  0  0  0 13
    5.6736   -0.7412   -0.8901 H   0  0  0  0  0  0  0  0  0 14
    5.6737   -0.7415    0.8902 H   0  0  0  0  0  0  0  0  0 15
    8.1843   -0.7699    0.8901 H   0  0  0  0  0  0  0  0  0 16
    8.1843   -0.7696   -0.8902 H   0  0  0  0  0  0  0  0  0 17
    4.4427    1.4195    0.8906 H   0  0  0  0  0  0  0  0  0 18
    4.4427    1.4198   -0.8897 H   0  0  0  0  0  0  0  0  0 19
    9.4638    1.3632   -0.8899 H   0  0  0  0  0  0  0  0  0 20
    9.4639    1.3629    0.8904 H   0  0  0  0  0  0  0  0  0 21
    3.1629   -0.7128   -0.8900 H   0  0  0  0  0  0  0  0  0 22
    3.1629   -0.7130    0.8903 H   0  0  0  0  0  0  0  0  0 23
   10.6962   -0.7979    0.8901 H   0  0  0  0  0  0  0  0  0 24
   10.6962   -0.7977   -0.8902 H   0  0  0  0  0  0  0  0  0 25
    1.9315    1.4481    0.8906 H   0  0  0  0  0  0  0  0  0 26
    1.9315    1.4483   -0.8897 H   0  0  0  0  0  0  0  0  0 27
   12.8532    0.0674    0.0000 H   0  0  0  0  0  0  0  0  0 28
   11.9774    1.3354    0.8901 H   0  0  0  0  0  0  0  0  0 29
   11.9774    1.3357   -0.8896 H   0  0  0  0  0  0  0  0  0 30
    0.7771   -1.1199    0.0002 H   0  0  0  0  0  0  0  0  0 31
  1 11  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 12  1  0  0  0
  2 13  1  0  0  0
  3  5  1  0  0  0
  3 14  1  0  0  0
  3 15  1  0  0  0
  4  6  1  0  0  0
  4 16  1  0  0  0
  4 17  1  0  0  0
  5  7  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  6  8  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  7  9  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  8 10  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 11  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 31  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8175

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
78.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAAAIAAgQgAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
decanal

> <PUBCHEM_IUPAC_CAS_NAME>
decanal

> <PUBCHEM_IUPAC_NAME>
decanal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
decanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
capraldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KSMVZQYAVGTKIV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
156.151

> <PUBCHEM_MOLECULAR_FORMULA>
C10H20O

> <PUBCHEM_MOLECULAR_WEIGHT>
156.265

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.151

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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

$$$$
