6184
  DSViewer          3D                             0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.3644    0.5345    0.0004 O   0  0  0  0  0  0  0  0  0  1
    5.2313    0.7549    0.0001 C   0  0  0  0  0  0  0  0  0  2
    3.9525   -0.1003    0.0001 C   0  0  0  0  0  0  0  0  0  3
    6.4637   -0.1668   -0.0001 C   0  0  0  0  0  0  0  0  0  4
    2.7206    0.8214    0.0003 C   0  0  0  0  0  0  0  0  0  5
    7.7436    0.6885   -0.0000 C   0  0  0  0  0  0  0  0  0  6
    1.4729   -0.0124    0.0002 C   0  0  0  0  0  0  0  0  0  7
    5.2478    1.3839   -0.8899 H   0  0  0  0  0  0  0  0  0  8
    5.2479    1.3836    0.8904 H   0  0  0  0  0  0  0  0  0  9
    3.9358   -0.7291   -0.8902 H   0  0  0  0  0  0  0  0  0 10
    3.9359   -0.7294    0.8901 H   0  0  0  0  0  0  0  0  0 11
    6.4471   -0.7958    0.8899 H   0  0  0  0  0  0  0  0  0 12
    6.4470   -0.7955   -0.8903 H   0  0  0  0  0  0  0  0  0 13
    2.7374    1.4501    0.8905 H   0  0  0  0  0  0  0  0  0 14
    2.7373    1.4504   -0.8897 H   0  0  0  0  0  0  0  0  0 15
    8.6170    0.0365   -0.0002 H   0  0  0  0  0  0  0  0  0 16
    7.7608    1.3177    0.8899 H   0  0  0  0  0  0  0  0  0 17
    7.7607    1.3180   -0.8898 H   0  0  0  0  0  0  0  0  0 18
    1.5442   -1.1001    0.0001 H   0  0  0  0  0  0  0  0  0 19
  1  7  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  8  1  0  0  0
  2  9  1  0  0  0
  3  5  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  4  6  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  7  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  7 19  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6184

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
41.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAAAIAAgQgAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hexanal

> <PUBCHEM_IUPAC_CAS_NAME>
hexanal

> <PUBCHEM_IUPAC_NAME>
hexanal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hexanal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JARKCYVAAOWBJS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
100.089

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12O

> <PUBCHEM_MOLECULAR_WEIGHT>
100.159

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
100.089

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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

$$$$
