356759
  -OEChem-09272320542D

 45 46  0     0  0  0  0  0  0999 V2000
    3.4030    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    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
    4.2690    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    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
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  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 39  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 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  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>
356759

> <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>
2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol

> <PUBCHEM_IUPAC_CAS_NAME>
2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol

> <PUBCHEM_IUPAC_NAME>
2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol

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

> <PUBCHEM_IUPAC_INCHIKEY>
UXDFUVFNIAJEGM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <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)OC)OC)O

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

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

$$$$