181796
  -OEChem-05082406202D

 58 59  0     1  0  0  0  0  0999 V2000
    4.2690    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 25  1  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 23  1  0  0  0  0
  3 27  1  0  0  0  0
  4 24  1  0  0  0  0
  4 28  1  0  0  0  0
  5 21  1  0  0  0  0
  5 45  1  0  0  0  0
  6 22  1  0  0  0  0
  6 46  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  1  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  6  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
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 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
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 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
181796

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
407

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADQSAmAIyBoAABgCAAiBCAAACCAAgIAAAiAAGiIgNJyKGMRqAcCMlwBULuAeA4PwOoAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(2S,3R)-4-(3-hydroxy-4,5-dimethoxy-phenyl)-2,3-dimethyl-butyl]-2,3-dimethoxy-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(2S,3R)-4-(3-hydroxy-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(2<I>S</I>,3<I>R</I>)-4-(3-hydroxy-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol

> <PUBCHEM_IUPAC_NAME>
5-[(2S,3R)-4-(3-hydroxy-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(2S,3R)-4-(3,4-dimethoxy-5-oxidanyl-phenyl)-2,3-dimethyl-butyl]-2,3-dimethoxy-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(2S,3R)-4-(3-hydroxy-4,5-dimethoxy-phenyl)-2,3-dimethyl-butyl]-2,3-dimethoxy-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30O6/c1-13(7-15-9-17(23)21(27-5)19(11-15)25-3)14(2)8-16-10-18(24)22(28-6)20(12-16)26-4/h9-14,23-24H,7-8H2,1-6H3/t13-,14+

> <PUBCHEM_IUPAC_INCHIKEY>
RLRKIWSBYUZHIJ-OKILXGFUSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
390.20423867

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30O6

> <PUBCHEM_MOLECULAR_WEIGHT>
390.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=CC(=C(C(=C1)OC)OC)O)C(C)CC2=CC(=C(C(=C2)OC)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CC1=CC(=C(C(=C1)OC)OC)O)[C@@H](C)CC2=CC(=C(C(=C2)OC)OC)O

> <PUBCHEM_CACTVS_TPSA>
77.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.20423867

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
45

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
13  17  8
14  16  8
14  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  23  8
22  24  8
7  11  5
8  12  6

$$$$