5463238
 OpenBabel05082101102D

 20 19  0  0  0  0  0  0  0  0999 V2000
    4.5981   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5463238

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
92.6

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASAgAACAAAAAACIAKBSAAAAAAAgAAAICAEAAEgAABIAAQAAAAAAgAAIAYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-hept-2-en-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-hepten-4-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-hept-2-en-4-one

>  <PUBCHEM_IUPAC_NAME>
(E)-hept-2-en-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-hept-2-en-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-hept-2-en-4-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H12O/c1-3-5-7(8)6-4-2/h3,5H,4,6H2,1-2H3/b5-3+

>  <PUBCHEM_IUPAC_INCHIKEY>
TXVAOITYBBWKMG-HWKANZROSA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
112.088815

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H12O

>  <PUBCHEM_MOLECULAR_WEIGHT>
112.17

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)/C=C/C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
112.088815

>  <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>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
