25143788
  -OEChem-05092406402D

 52 51  0     0  0  0  0  0  0999 V2000
    8.5482    9.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    4.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    4.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    4.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    4.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    5.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    5.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181    4.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181    7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501    7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6822    7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6822    8.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    5.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    3.8550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569    5.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    5.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831    5.0310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    6.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5281    4.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550    5.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    5.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    6.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960    8.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    8.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    7.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181    8.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    6.8550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501    8.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    6.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    5.8550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    6.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191    7.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1452    9.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2 51  1  0  0  0  0
  2 52  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  2  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25143788

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
522

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADgCggAICAAAAAACIAihSgAAAAAAgAAAICAAAAEgIAAIAAQAAAAAAgAAIgQMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenal;hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>,4<I>E</I>,6<I>Z</I>,8<I>E</I>)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;hydrate

> <PUBCHEM_IUPAC_NAME>
(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O.H2O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;/h6,8-9,11-13,15H,7,10,14H2,1-5H3;1H2/b9-6+,12-11+,16-8-,17-13-;

> <PUBCHEM_IUPAC_INCHIKEY>
RAQYAGWZHKASLC-TVXVLGHKSA-N

> <PUBCHEM_EXACT_MASS>
302.224580195

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
302.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C.O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C/C=O)\C)/C.O

> <PUBCHEM_CACTVS_TPSA>
18.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.224580195

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$