59963123
  -OEChem-04262401522D

 49 48  0     0  0  0  0  0  0999 V2000
    8.1962    4.7500    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.7500    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
    4.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.2500    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    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.7500    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
    7.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    4.2500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.3894   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -2.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -1.8470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -2.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -1.4400    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
    6.1350   -2.4400    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
    5.2690   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    1.4400    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
    5.0611    3.5600    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
    7.8671    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 22  2  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
M  CHG  1  22  -1
M  END
> <PUBCHEM_COMPOUND_CID>
59963123

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
528

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAgAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADgCAgAACAAAAAACIAiBSAAAAAAAgAAAICAAAAEgIAAIAAQAAAAAAgAAIgQMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <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-one;yttrium

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

> <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-one;yttrium

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

> <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-one;yttrium

> <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-one;yttrium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27O.Y/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;/h6,8-9,11-13H,7,10,14H2,1-5H3;/q-1;/b9-6+,12-11+,16-8+,17-13+;

> <PUBCHEM_IUPAC_INCHIKEY>
IDEOVOCRTZKJAK-FUTAMACOSA-N

> <PUBCHEM_EXACT_MASS>
372.112029

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27OY-

> <PUBCHEM_MOLECULAR_WEIGHT>
372.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=C[C-]=O)C)C.[Y]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/[C-]=O)/C)/C.[Y]

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.112029

> <PUBCHEM_TOTAL_CHARGE>
-1

> <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_NONSTANDARDBOND>
1  22  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$