6429262
 OpenBabel05082101102D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.8660   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5600    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
    6.3301   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6429262

>  <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>
(Z)-oct-3-en-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-octen-2-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-oct-3-en-2-one

>  <PUBCHEM_IUPAC_NAME>
(Z)-oct-3-en-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-oct-3-en-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-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/b7-6-

>  <PUBCHEM_IUPAC_INCHIKEY>
ZCFOBLITZWHNNC-SREVYHEPSA-N

>  <PUBCHEM_XLOGP3_AA>
2.3

>  <PUBCHEM_EXACT_MASS>
126.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
126.2

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

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

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
126.104465

>  <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>
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

$$$$
