6438067
 OpenBabel05082101102D

 34 34  0  0  1  0  0  0  0  0999 V2000
    2.8660    1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.6746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -2.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -3.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -3.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -2.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7 11  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 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  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>
6438067

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
282

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAICAEAAEgAABIAAQAAAAAAgAAIAYMIiEAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHIKEY>
NELDPSDYTZADSA-AATRIKPKSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
192.151415

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H20O

>  <PUBCHEM_MOLECULAR_WEIGHT>
192.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC(=O)C1CCC(C=C1C)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C(=O)C1CCC(C=C1C)(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>
1

>  <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>
5  10  3

$$$$
