71301136
 OpenBabel05082101102D

 81 79  0  0  1  0  0  0  0  0999 V2000
    5.4086   10.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   13.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4346    2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426    6.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4086    7.1319    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5426    5.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4086    5.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746    6.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426    6.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426    7.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746    5.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4086    8.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1406    7.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746    8.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746    9.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1406   10.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   14.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   14.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   14.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   14.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   14.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   13.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   14.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   14.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   13.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   14.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   14.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   14.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   14.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632   14.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455    7.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320    5.7395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3305    5.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0101    4.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8071    4.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426    7.2519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226    6.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426    6.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5795    7.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    8.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056    7.1879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116    5.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717    8.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4506    6.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6776    7.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306    7.6688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116    8.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4506    9.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6776   10.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306   10.6688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996   15.2638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   15.2638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365   13.8139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335   13.8139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   15.4088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471   13.2888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   12.6688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871   13.2888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   15.4088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   15.3258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.0988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269   14.2519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   13.2888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   12.6688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230   13.2888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   13.6688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   15.4088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957   15.2638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987   15.2638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7532   13.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6002   13.9788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3732   14.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3925    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9485    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1885    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 28  2  0  0  0  0
  3 31  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 11  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 14  2  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 15  1  0  0  0  0
 14 50  1  0  0  0  0
 15 16  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 20  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 58  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 26  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 27  2  0  0  0  0
 26 69  1  0  0  0  0
 27 28  1  0  0  0  0
 27 70  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71301136

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
584

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAICAEAAEgIAAIAAQAAAAAAgAAIgYMAgAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
acetone;(4E,6E)-7,11-dimethyldodeca-4,6,10-trien-3-one;(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(4E,6E)-7,11-dimethyl-3-dodeca-4,6,10-trienone;2-propanone;(E)-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)-3-buten-2-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>E</I>,6<I>E</I>)-7,11-dimethyldodeca-4,6,10-trien-3-one;propan-2-one;(<I>E</I>)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

>  <PUBCHEM_IUPAC_NAME>
(4E,6E)-7,11-dimethyldodeca-4,6,10-trien-3-one;propan-2-one;(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4E,6E)-7,11-dimethyldodeca-4,6,10-trien-3-one;propan-2-one;(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetone;(4E,6E)-7,11-dimethyldodeca-4,6,10-trien-3-one;(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22O.C13H20O.C3H6O/c1-5-14(15)11-7-10-13(4)9-6-8-12(2)3;1-10-6-5-9-13(3,4)12(10)8-7-11(2)14;1-3(2)4/h7-8,10-11H,5-6,9H2,1-4H3;6-8,12H,5,9H2,1-4H3;1-2H3/b11-7+,13-10+;8-7+;

>  <PUBCHEM_IUPAC_INCHIKEY>
VGZYZFNYRFFDOK-ZCXXITTBSA-N

>  <PUBCHEM_EXACT_MASS>
456.360345

>  <PUBCHEM_MOLECULAR_FORMULA>
C30H48O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
456.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)C=CC=C(C)CCC=C(C)C.CC1=CCCC(C1C=CC(=O)C)(C)C.CC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)/C=C/C=C(\C)/CCC=C(C)C.CC1=CCCC(C1/C=C/C(=O)C)(C)C.CC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
51.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.360345

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
3

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
5  12  3

$$$$
