246728
  DSViewer          3D                             0

 25 24  0  0  0  0  0  0  0  0999 V2000
    3.0545   -1.1385   -0.0001 O   0  0  0  0  0  0  0  0  0  1
    5.4682   -0.0270   -0.0000 C   0  0  0  0  0  0  0  0  0  2
    6.7581    0.8106    0.0001 C   0  0  0  0  0  0  0  0  0  3
    4.2498    0.9119    0.0001 C   0  0  0  0  0  0  0  0  0  4
    7.9780   -0.1273   -0.0001 C   0  0  0  0  0  0  0  0  0  5
    2.9911    0.0964    0.0001 C   0  0  0  0  0  0  0  0  0  6
    1.6551    0.7802    0.0002 C   0  0  0  0  0  0  0  0  0  7
    9.2691    0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  8
    0.5360   -0.2771    0.0002 C   0  0  0  0  0  0  0  0  0  9
    5.4429   -0.6555   -0.8903 H   0  0  0  0  0  0  0  0  0 10
    5.4429   -0.6557    0.8900 H   0  0  0  0  0  0  0  0  0 11
    6.7831    1.4393   -0.8900 H   0  0  0  0  0  0  0  0  0 12
    6.7831    1.4391    0.8903 H   0  0  0  0  0  0  0  0  0 13
    4.2756    1.5403    0.8903 H   0  0  0  0  0  0  0  0  0 14
    4.2755    1.5405   -0.8899 H   0  0  0  0  0  0  0  0  0 15
    7.9530   -0.7560    0.8900 H   0  0  0  0  0  0  0  0  0 16
    7.9530   -0.7558   -0.8903 H   0  0  0  0  0  0  0  0  0 17
    1.5662    1.4028    0.8905 H   0  0  0  0  0  0  0  0  0 18
    1.5661    1.4030   -0.8898 H   0  0  0  0  0  0  0  0  0 19
   10.1338    0.0476   -0.0000 H   0  0  0  0  0  0  0  0  0 20
    9.2944    1.3400    0.8900 H   0  0  0  0  0  0  0  0  0 21
    9.2944    1.3402   -0.8898 H   0  0  0  0  0  0  0  0  0 22
   -0.4341    0.2199    0.0003 H   0  0  0  0  0  0  0  0  0 23
    0.6243   -0.9005    0.8900 H   0  0  0  0  0  0  0  0  0 24
    0.6242   -0.9003   -0.8898 H   0  0  0  0  0  0  0  0  0 25
  1  6  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 10  1  0  0  0
  2 11  1  0  0  0
  3  5  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4  6  1  0  0  0
  4 14  1  0  0  0
  4 15  1  0  0  0
  5  8  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
246728

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
76.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
octan-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-octanone

> <PUBCHEM_IUPAC_NAME>
octan-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
octan-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
octan-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RHLVCLIPMVJYKS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
128.12

> <PUBCHEM_MOLECULAR_FORMULA>
C8H16O

> <PUBCHEM_MOLECULAR_WEIGHT>
128.212

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(=O)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(=O)CC

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
128.12

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
