31289
  DSViewer          3D                             0

 28 27  0  0  0  0  0  0  0  0999 V2000
   -0.2306    0.5136   -0.0002 O   0  0  0  0  0  0  0  0  0  1
    5.8785   -0.0909    0.0003 C   0  0  0  0  0  0  0  0  0  2
    7.1415    0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  3
    4.6315    0.8096   -0.0001 C   0  0  0  0  0  0  0  0  0  4
    8.3899   -0.1119    0.0005 C   0  0  0  0  0  0  0  0  0  5
    3.3670   -0.0662    0.0001 C   0  0  0  0  0  0  0  0  0  6
    9.6530    0.7673    0.0002 C   0  0  0  0  0  0  0  0  0  7
    2.1208    0.8362   -0.0002 C   0  0  0  0  0  0  0  0  0  8
   10.9032   -0.1309    0.0007 C   0  0  0  0  0  0  0  0  0  9
    0.8861   -0.0165    0.0000 C   0  0  0  0  0  0  0  0  0 10
    5.8728   -0.7203   -0.8896 H   0  0  0  0  0  0  0  0  0 11
    5.8727   -0.7197    0.8907 H   0  0  0  0  0  0  0  0  0 12
    7.1468    1.4156   -0.8903 H   0  0  0  0  0  0  0  0  0 13
    7.1467    1.4163    0.8899 H   0  0  0  0  0  0  0  0  0 14
    4.6377    1.4390    0.8898 H   0  0  0  0  0  0  0  0  0 15
    4.6378    1.4383   -0.8905 H   0  0  0  0  0  0  0  0  0 16
    8.3848   -0.7406    0.8908 H   0  0  0  0  0  0  0  0  0 17
    8.3849   -0.7413   -0.8894 H   0  0  0  0  0  0  0  0  0 18
    3.3605   -0.6956   -0.8898 H   0  0  0  0  0  0  0  0  0 19
    3.3604   -0.6949    0.8905 H   0  0  0  0  0  0  0  0  0 20
    9.6578    1.3960   -0.8901 H   0  0  0  0  0  0  0  0  0 21
    9.6577    1.3967    0.8901 H   0  0  0  0  0  0  0  0  0 22
    2.1278    1.4656    0.8897 H   0  0  0  0  0  0  0  0  0 23
    2.1278    1.4649   -0.8906 H   0  0  0  0  0  0  0  0  0 24
   11.7982    0.4912    0.0005 H   0  0  0  0  0  0  0  0  0 25
   10.8990   -0.7607   -0.8890 H   0  0  0  0  0  0  0  0  0 26
   10.8989   -0.7601    0.8908 H   0  0  0  0  0  0  0  0  0 27
    0.9738   -1.1030    0.0004 H   0  0  0  0  0  0  0  0  0 28
  1 10  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 11  1  0  0  0
  2 12  1  0  0  0
  3  5  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4  6  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  5  7  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6  8  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  7  9  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8 10  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
 10 28  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31289

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
69.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAAAIAAgQgAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
nonanal

> <PUBCHEM_IUPAC_CAS_NAME>
nonanal

> <PUBCHEM_IUPAC_NAME>
nonanal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
nonanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pelargonaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GYHFUZHODSMOHU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
142.136

> <PUBCHEM_MOLECULAR_FORMULA>
C9H18O

> <PUBCHEM_MOLECULAR_WEIGHT>
142.239

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.136

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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

$$$$
