442793
  -OEChem-05102422402D

 47 47  0     1  0  0  0  0  0999 V2000
    8.5991   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757   -4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772   -3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8451   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  1 37  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 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 42  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 43  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
M  END
> <PUBCHEM_COMPOUND_CID>
442793

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
293

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyBoAABgCIAqBSAAACCAAgIAAIiAEGiIgNNjaGMRqAcCMk4BELuAeIyPCOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)decan-3-one

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>S</I>)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one

> <PUBCHEM_IUPAC_NAME>
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5S)-1-(3-methoxy-4-oxidanyl-phenyl)-5-oxidanyl-decan-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)decan-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NLDDIKRKFXEWBK-AWEZNQCLSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
294.18310931

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26O4

> <PUBCHEM_MOLECULAR_WEIGHT>
294.4

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

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

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.18310931

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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

$$$$