5315860
  -OEChem-04282423252D

 45 46  0     0  0  0  0  0  0999 V2000
    3.7320    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    3.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    2.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    2.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    3.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  1  0  0  0  0
  4 23  1  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  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  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  2  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5315860

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
323

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNJyKGMRqAcCMlwBULuAeA4PwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxy-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenol

> <PUBCHEM_IUPAC_NAME>
4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxy-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-homoveratryl-2,6-dimethoxy-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22O5/c1-20-14-8-7-12(9-15(14)21-2)5-6-13-10-16(22-3)18(19)17(11-13)23-4/h7-11,19H,5-6H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
YUHRVKGYFHPWRI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.3

> <PUBCHEM_EXACT_MASS>
318.14672380

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22O5

> <PUBCHEM_MOLECULAR_WEIGHT>
318.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CCC2=CC(=C(C(=C2)OC)O)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)CCC2=CC(=C(C(=C2)OC)O)OC)OC

> <PUBCHEM_CACTVS_TPSA>
57.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.14672380

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
10  15  8
11  14  8
12  16  8
13  18  8
14  17  8
15  17  8
16  19  8
18  19  8
8  10  8
8  11  8
9  12  8
9  13  8

$$$$
