5375218
 OpenBabel05082101102D

 37 37  0  0  0  0  0  0  0  0999 V2000
    3.8660    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -0.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -0.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781    3.0000    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  5  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 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5375218

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
305

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADgSAgAACAAAAAACIAqBSAAAAAAAgAAAICAEAAEgIAAIAAAAAAAAAgAAIgYMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-1-(2,6,6-trimethyl-1-cyclohexenyl)-1-penten-3-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one

>  <PUBCHEM_IUPAC_NAME>
(E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h8-9H,5-7,10H2,1-4H3/b9-8+

>  <PUBCHEM_IUPAC_INCHIKEY>
LMWNGLDCJDIIBR-CMDGGOBGSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
206.167065

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H22O

>  <PUBCHEM_MOLECULAR_WEIGHT>
206.32

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)C=CC1=C(CCCC1(C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)/C=C/C1=C(CCCC1(C)C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.167065

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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

$$$$
