8051
  DSViewer          3D                             0

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.9593   -1.2740   -0.0003 O   0  0  0  0  0  0  0  0  0  1
    5.6087    0.7760    0.0002 C   0  0  0  0  0  0  0  0  0  2
    4.3420   -0.0962   -0.0000 C   0  0  0  0  0  0  0  0  0  3
    6.8531   -0.1292   -0.0002 C   0  0  0  0  0  0  0  0  0  4
    3.0980    0.8089    0.0003 C   0  0  0  0  0  0  0  0  0  5
    8.1215    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  6
    1.8619   -0.0416    0.0001 C   0  0  0  0  0  0  0  0  0  7
    0.5071    0.6043    0.0003 C   0  0  0  0  0  0  0  0  0  8
    5.6167    1.4053   -0.8898 H   0  0  0  0  0  0  0  0  0  9
    5.6168    1.4047    0.8905 H   0  0  0  0  0  0  0  0  0 10
    4.3338   -0.7250   -0.8904 H   0  0  0  0  0  0  0  0  0 11
    4.3339   -0.7255    0.8899 H   0  0  0  0  0  0  0  0  0 12
    6.8449   -0.7585    0.8898 H   0  0  0  0  0  0  0  0  0 13
    6.8448   -0.7579   -0.8905 H   0  0  0  0  0  0  0  0  0 14
    3.1064    1.4377    0.8906 H   0  0  0  0  0  0  0  0  0 15
    3.1063    1.4382   -0.8897 H   0  0  0  0  0  0  0  0  0 16
    9.0035    0.1028   -0.0002 H   0  0  0  0  0  0  0  0  0 17
    8.1303    1.3724    0.8901 H   0  0  0  0  0  0  0  0  0 18
    8.1302    1.3729   -0.8896 H   0  0  0  0  0  0  0  0  0 19
    0.6209    1.6883    0.0006 H   0  0  0  0  0  0  0  0  0 20
   -0.0423    0.2969    0.8901 H   0  0  0  0  0  0  0  0  0 21
   -0.0424    0.2974   -0.8896 H   0  0  0  0  0  0  0  0  0 22
  1  7  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
  3  5  1  0  0  0
  3 11  1  0  0  0
  3 12  1  0  0  0
  4  6  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  5  7  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  7  8  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8051

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
66.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
heptan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-heptanone

> <PUBCHEM_IUPAC_NAME>
heptan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
heptan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
heptan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CATSNJVOTSVZJV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
114.104

> <PUBCHEM_MOLECULAR_FORMULA>
C7H14O

> <PUBCHEM_MOLECULAR_WEIGHT>
114.185

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(=O)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
114.104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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

$$$$
