19816318
  -OEChem-04182414022D

 60 59  0     0  0  0  0  0  0999 V2000
    6.8162    9.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2191    4.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    2.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    4.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    5.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181    5.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    6.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181    8.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501    8.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501    9.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0851    5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531    5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    1.3550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569    3.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    3.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831    2.5310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5281    1.9380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550    2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    3.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    3.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960    6.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    5.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    4.9380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550    5.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811    6.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    6.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5281    9.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811    8.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    7.9380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4871    8.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7381   10.0576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3396    9.3673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   10.5949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3951    4.7605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6221    5.6075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7751    5.8344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6631    5.8344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    5.6075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0431    4.7605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 54  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  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 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  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 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  2  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  2  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19816318

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
499

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADgCggAICAAAABgCAAiBCAAAAAAAgAAAICAAAAAgIFAIAAQAAEAAAgAAIkAMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;methoxymethane

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;methoxymethane

> <PUBCHEM_IUPAC_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;methoxymethane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;methoxymethane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;methoxymethane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O.C2H6O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;1-3-2/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3;1-2H3/b9-6+,12-11+,16-8+,17-13+;

> <PUBCHEM_IUPAC_INCHIKEY>
WNCRLPJQKMLZDS-FUTAMACOSA-N

> <PUBCHEM_EXACT_MASS>
332.271530387

> <PUBCHEM_MOLECULAR_FORMULA>
C22H36O2

> <PUBCHEM_MOLECULAR_WEIGHT>
332.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C.COC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C.COC

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.271530387

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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

$$$$