60034208
  -OEChem-05132419332D

 54 54  0     1  0  0  0  0  0999 V2000
    8.1962    4.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7320   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -4.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -4.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -1.8840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -1.6570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -2.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -6.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -3.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -2.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    3.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    2.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1181    5.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196    4.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    5.5600    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  3  1  0  0  0  0
  2  6  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 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  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
M  END
> <PUBCHEM_COMPOUND_CID>
60034208

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADwCggAICAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgIFAIAAQAAEAAAgAAIkAMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-[(4R)-2,4,6,6-tetramethylcyclohexen-1-yl]nona-2,4,6,8-tetraen-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-[(4R)-2,4,6,6-tetramethyl-1-cyclohexenyl]-1-nona-2,4,6,8-tetraenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>)-3,7-dimethyl-9-[(4<I>R</I>)-2,4,6,6-tetramethylcyclohexen-1-yl]nona-2,4,6,8-tetraen-1-ol

> <PUBCHEM_IUPAC_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-[(4R)-2,4,6,6-tetramethylcyclohexen-1-yl]nona-2,4,6,8-tetraen-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-[(4R)-2,4,6,6-tetramethylcyclohexen-1-yl]nona-2,4,6,8-tetraen-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-[(4R)-2,4,6,6-tetramethylcyclohexen-1-yl]nona-2,4,6,8-tetraen-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O/c1-16(8-7-9-17(2)12-13-22)10-11-20-19(4)14-18(3)15-21(20,5)6/h7-12,18,22H,13-15H2,1-6H3/b9-7+,11-10+,16-8+,17-12+/t18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LUNBHKKJJLGJQJ-NALVMBCJSA-N

> <PUBCHEM_XLOGP3>
5.9

> <PUBCHEM_EXACT_MASS>
300.245315640

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O

> <PUBCHEM_MOLECULAR_WEIGHT>
300.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(=C(C(C1)(C)C)C=CC(=CC=CC(=CCO)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.245315640

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  10  5

$$$$