25751142
  -OEChem-04292400362D

 53 54  0     1  0  0  0  0  0999 V2000
    4.5981    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    2.1900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    0.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    1.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    2.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    3.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 11  1  0  0  0  0
  8  2  1  1  0  0  0
  2 35  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 15  1  0  0  0  0
  4 25  1  0  0  0  0
  5 19  1  0  0  0  0
  5 26  1  0  0  0  0
  6 21  1  0  0  0  0
  6 48  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 33  1  0  0  0  0
 13 20  2  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25751142

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
430

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNNyKGMRqCeCOlwBULuAfA4LwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(1S,2R)-2-(4-allyl-2,6-dimethoxy-phenoxy)-1-hydroxy-propyl]-2-methoxy-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(1S,2R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-2-methoxyphenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(1<I>S</I>,2<I>R</I>)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-2-methoxyphenol

> <PUBCHEM_IUPAC_NAME>
4-[(1S,2R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-2-methoxyphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(1S,2R)-2-(2,6-dimethoxy-4-prop-2-enyl-phenoxy)-1-oxidanyl-propyl]-2-methoxy-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(1S,2R)-2-(4-allyl-2,6-dimethoxy-phenoxy)-1-hydroxy-propyl]-2-methoxy-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26O6/c1-6-7-14-10-18(25-4)21(19(11-14)26-5)27-13(2)20(23)15-8-9-16(22)17(12-15)24-3/h6,8-13,20,22-23H,1,7H2,2-5H3/t13-,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ULZFTGWWPHYLGI-ZUOKHONESA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
374.17293854

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26O6

> <PUBCHEM_MOLECULAR_WEIGHT>
374.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]([C@H](C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC

> <PUBCHEM_CACTVS_TPSA>
77.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.17293854

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
7  1  5
11  14  8
11  15  8
12  19  8
13  20  8
14  17  8
15  18  8
16  17  8
16  18  8
19  21  8
8  2  5
20  21  8
9  12  8
9  13  8

$$$$
