59055881
  -OEChem-05092402332D

 57 56  0     1  0  0  0  0  0999 V2000
    8.1962    5.2500    0.0000 Ac  0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8660   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -5.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -5.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -2.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -2.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -3.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1181    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 23  1  0  0  0  0
  2 57  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  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 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  2  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59055881

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
492

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADwCggAICAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgIFAIAAQAAEAAAgAAIkAMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
actinium;(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)deca-2,4,6-trien-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
actinium;(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-1-deca-2,4,6-trienol

> <PUBCHEM_IUPAC_NAME_MARKUP>
actinium;(2<I>E</I>,4<I>E</I>,6<I>E</I>)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)deca-2,4,6-trien-1-ol

> <PUBCHEM_IUPAC_NAME>
actinium;(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)deca-2,4,6-trien-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
actinium;(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)deca-2,4,6-trien-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
actinium;(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)deca-2,4,6-trien-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H34O.Ac/c1-16(12-14-22)9-7-10-17(2)15-19(4)20-18(3)11-8-13-21(20,5)6;/h7,9-10,12,19,22H,8,11,13-15H2,1-6H3;/b9-7+,16-12+,17-10+;

> <PUBCHEM_IUPAC_INCHIKEY>
BUSORDSYLGYNAK-RDJFDUBNSA-N

> <PUBCHEM_EXACT_MASS>
529.28872

> <PUBCHEM_MOLECULAR_FORMULA>
C21H34AcO

> <PUBCHEM_MOLECULAR_WEIGHT>
529.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CCC1)(C)C)C(C)CC(=CC=CC(=CCO)C)C.[Ac]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(CCC1)(C)C)C(C)C/C(=C/C=C/C(=C/CO)/C)/C.[Ac]

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
529.28872

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  2  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  13  3

$$$$