70697235
  -OEChem-03292509162D

 50 50  0     1  0  0  0  0  0999 V2000
    8.9282   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9282   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.2500    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
    7.4516   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  1 38  1  0  0  0  0
  2 10  2  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70697235

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
305

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyBoAABgCIAqBSAAACCAAgIAAIiAEGiIgNNjaEMRqAcCIk4BEKqAeIyPCOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-decan-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-3-decanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>S</I>)-1-(3,4-dimethoxyphenyl)-5-hydroxydecan-3-one

> <PUBCHEM_IUPAC_NAME>
(5S)-1-(3,4-dimethoxyphenyl)-5-hydroxydecan-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5S)-1-(3,4-dimethoxyphenyl)-5-oxidanyl-decan-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-decan-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H28O4/c1-4-5-6-7-15(19)13-16(20)10-8-14-9-11-17(21-2)18(12-14)22-3/h9,11-12,15,19H,4-8,10,13H2,1-3H3/t15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CTGAPJBPSCUFRO-HNNXBMFYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
308.19875937

> <PUBCHEM_MOLECULAR_FORMULA>
C18H28O4

> <PUBCHEM_MOLECULAR_WEIGHT>
308.4

> <PUBCHEM_SMILES>
CCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)OC)OC)O

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(CC(=O)CCC1=CC(=C(C=C1)OC)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)OC)OC)O

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.19875937

> <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>
0

> <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>
6  1  5
14  16  8
14  17  8
16  18  8
17  19  8
18  20  8
19  20  8

$$$$
