11187204
  -OEChem-04282422572D

 48 50  0     0  0  0  0  0  0999 V2000
    8.9282   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   -0.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 14  1  0  0  0  0
  2 43  1  0  0  0  0
  3 20  1  0  0  0  0
  3 47  1  0  0  0  0
  4 24  1  0  0  0  0
  4 48  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  2  0  0  0  0
 11 33  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 23  2  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  2  0  0  0  0
 19 38  1  0  0  0  0
 20 25  2  0  0  0  0
 21 24  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11187204

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
407

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGgAACAAADASAmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGCIgMJyKGMRqAcCAlwBUIuAeA4PwOoAABCAAYAABAAAIQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-(3-hydroxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-5-methoxy-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-(3-hydroxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-5-methoxyphenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-(3-hydroxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-5-methoxyphenol

> <PUBCHEM_IUPAC_NAME>
3-[2-(3-hydroxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-5-methoxyphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-(3-hydroxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-5-methoxy-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(4-hydroxybenzyl)-3-[2-(3-hydroxyphenyl)ethyl]-5-methoxy-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22O4/c1-26-22-14-20(25)13-17(8-5-15-3-2-4-19(24)11-15)21(22)12-16-6-9-18(23)10-7-16/h2-4,6-7,9-11,13-14,23-25H,5,8,12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GSRRYHALFWAEMW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
350.15180918

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22O4

> <PUBCHEM_MOLECULAR_WEIGHT>
350.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1CC2=CC=C(C=C2)O)CCC3=CC(=CC=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1CC2=CC=C(C=C2)O)CCC3=CC(=CC=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
69.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.15180918

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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
12  17  8
13  18  8
13  19  8
14  15  8
16  20  8
17  23  8
18  21  8
19  22  8
20  25  8
21  24  8
22  24  8
23  25  8
5  11  8
5  7  8
7  10  8

$$$$
