6285057
 OpenBabel05082101102D

 34 34  0  0  1  0  0  0  0  0999 V2000
    3.7320    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  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 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6285057

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
273

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAACIAqBSAAAAAAAgAAAICAAAAEgAAAIAAQAAAAAAgAAIAYMAgEAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-4-(2,4,6-trimethylcyclohex-3-en-1-yl)but-3-en-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-4-(2,4,6-trimethyl-1-cyclohex-3-enyl)-3-buten-2-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-4-(2,4,6-trimethylcyclohex-3-en-1-yl)but-3-en-2-one

>  <PUBCHEM_IUPAC_NAME>
(E)-4-(2,4,6-trimethylcyclohex-3-en-1-yl)but-3-en-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-4-(2,4,6-trimethylcyclohex-3-en-1-yl)but-3-en-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-4-(2,4,6-trimethylcyclohex-3-en-1-yl)but-3-en-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H20O/c1-9-7-10(2)13(11(3)8-9)6-5-12(4)14/h5-7,10-11,13H,8H2,1-4H3/b6-5+

>  <PUBCHEM_IUPAC_INCHIKEY>
FETSKTIMHFKZNF-AATRIKPKSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
192.151415

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H20O

>  <PUBCHEM_MOLECULAR_WEIGHT>
192.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(=CC(C1C=CC(=O)C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC(=CC(C1/C=C/C(=O)C)C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.151415

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
2  9  3
3  8  3
4  10  3

$$$$
