182210
  -OEChem-05012417262D

 49 51  0     1  0  0  0  0  0999 V2000
    7.0468   -0.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1434    3.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571    4.9857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5906    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5686    0.4040    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3776   -0.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334    2.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844    2.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902    2.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924    3.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492    4.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3513    4.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -0.2529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7291    1.0028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0677   -1.5342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792   -1.3617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1132    0.8641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3552    1.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506    1.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969    0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.2806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4452    1.9454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006    2.5288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.9006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    4.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.4006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1964    5.4006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.0536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.1275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    4.4967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4802    5.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7449    4.7545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  1  0  0  0  0
  4 42  1  0  0  0  0
  5 23  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  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
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 38  1  0  0  0  0
 17 21  2  0  0  0  0
 17 39  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
182210

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
368

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAABQAAAGgAACAAADQSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNJiKGMRqCcCMkwBELuAeAwPAOoAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[4-[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-3-yl]methyl]-2-methoxy-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-oxolanyl]methyl]-2-methoxyphenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenol

> <PUBCHEM_IUPAC_NAME>
4-[[4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methoxy-4-[[4-[(3-methoxy-4-oxidanyl-phenyl)methyl]oxolan-3-yl]methyl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methoxy-4-[(4-vanillyltetrahydrofuran-3-yl)methyl]phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-16(15)8-14-4-6-18(22)20(10-14)24-2/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ROGUIJKVZZROIQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
344.16237386

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24O5

> <PUBCHEM_MOLECULAR_WEIGHT>
344.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)CC2COCC2CC3=CC(=C(C=C3)O)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)CC2COCC2CC3=CC(=C(C=C3)O)OC)O

> <PUBCHEM_CACTVS_TPSA>
68.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.16237386

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
12  14  8
12  16  8
13  15  8
13  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  22  8
21  23  8
6  10  3
7  11  3

$$$$