46901319
  -OEChem-10112121012D

 41 41  0     1  0  0  0  0  0999 V2000
    8.5991   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  1 34  1  0  0  0  0
  2  9  2  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4 18  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46901319

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
267

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyBoAABgCIAqBSAAACCAAgIAAIiAEGiIgNNjaGMRqAcCMk4BELuAeIyPCOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O4/c1-3-4-12(16)10-13(17)7-5-11-6-8-14(18)15(9-11)19-2/h6,8-9,12,16,18H,3-5,7,10H2,1-2H3/t12-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GDRKZARFCIYVCI-LBPRGKRZSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
266.15180918

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22O4

> <PUBCHEM_MOLECULAR_WEIGHT>
266.33

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

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

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.15180918

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
5  1  5
12  14  8
12  15  8
14  16  8
15  17  8
16  18  8
17  18  8

$$$$
