53861576
  -OEChem-05122423532D

 52 52  0     0  0  0  0  0  0999 V2000
    8.1962    4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -4.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -5.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -5.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -5.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -2.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -2.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -3.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -3.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -2.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -5.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    3.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    2.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1181    4.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196    3.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 52  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  3  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 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  3  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  3  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  3  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
 22 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53861576

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
563

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADgCggAICAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgIFAIAAQAAEAAAgAAIkAMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,7-dimethyl-9-(2,6,6-trimethyl-3-methylene-cyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,7-dimethyl-9-(2,6,6-trimethyl-3-methylidenecyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

> <PUBCHEM_IUPAC_NAME>
3,7-dimethyl-9-(2,6,6-trimethyl-3-methylidenecyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7-dimethyl-9-(2,6,6-trimethyl-3-methylidene-cyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,7-dimethyl-9-(2,6,6-trimethyl-3-methylene-cyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O/c1-16(8-7-9-17(2)13-15-22)10-11-20-19(4)18(3)12-14-21(20,5)6/h7-11,13,22H,3,12,14-15H2,1-2,4-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
GWVGLADWAFGLOO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
298.229665576

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O

> <PUBCHEM_MOLECULAR_WEIGHT>
298.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(CCC1=C)(C)C)C=CC(=CC=CC(=CCO)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.229665576

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
4

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  1
14  16  1
17  18  1
19  21  1

$$$$