15475
  DSViewer          3D                             0

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.6668   -1.2803   -0.0004 O   0  0  0  0  0  0  0  0  0  1
    6.4987   -0.0170    0.0001 C   0  0  0  0  0  0  0  0  0  2
    7.7957    0.8117    0.0004 C   0  0  0  0  0  0  0  0  0  3
    5.2870    0.9306    0.0001 C   0  0  0  0  0  0  0  0  0  4
    9.0096   -0.1349    0.0004 C   0  0  0  0  0  0  0  0  0  5
    4.0230    0.1244   -0.0001 C   0  0  0  0  0  0  0  0  0  6
    2.8434    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  7
    1.6116   -0.0455   -0.0001 C   0  0  0  0  0  0  0  0  0  8
    0.2800    0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  9
    6.4689   -0.6452   -0.8901 H   0  0  0  0  0  0  0  0  0 10
    6.4687   -0.6454    0.8902 H   0  0  0  0  0  0  0  0  0 11
    7.8253    1.4402   -0.8897 H   0  0  0  0  0  0  0  0  0 12
    7.8251    1.4400    0.8906 H   0  0  0  0  0  0  0  0  0 13
    5.3170    1.5589    0.8903 H   0  0  0  0  0  0  0  0  0 14
    5.3172    1.5591   -0.8899 H   0  0  0  0  0  0  0  0  0 15
    9.9284    0.4515    0.0005 H   0  0  0  0  0  0  0  0  0 16
    8.9807   -0.7637   -0.8896 H   0  0  0  0  0  0  0  0  0 17
    8.9805   -0.7639    0.8902 H   0  0  0  0  0  0  0  0  0 18
    4.0703   -0.9645   -0.0003 H   0  0  0  0  0  0  0  0  0 19
    2.7962    1.8291    0.0003 H   0  0  0  0  0  0  0  0  0 20
    0.4313    1.7265    0.0002 H   0  0  0  0  0  0  0  0  0 21
   -0.2798    0.3590    0.8898 H   0  0  0  0  0  0  0  0  0 22
   -0.2798    0.3594   -0.8899 H   0  0  0  0  0  0  0  0  0 23
  1  8  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 16  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6  7  2  0  0  0
  6 19  1  0  0  0
  7  8  1  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15475

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
103

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASAgAACAAAAAACIAKBSAAAAAAAgAAAICAAAAEgAAAIAAQAAAAAAgAAIAYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
oct-3-en-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-octen-2-one

> <PUBCHEM_IUPAC_NAME>
oct-3-en-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
oct-3-en-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
oct-3-en-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZCFOBLITZWHNNC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
126.104

> <PUBCHEM_MOLECULAR_FORMULA>
C8H14O

> <PUBCHEM_MOLECULAR_WEIGHT>
126.196

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC=CC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC=CC(=O)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
126.104

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  7  1

$$$$
