1023563
  -OEChem-04232403122D

 50 52  0     1  0  0  0  0  0999 V2000
    2.5369    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651    2.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651    0.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    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
    5.1350    2.5000    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
    3.4030    0.5000    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   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    2.5347    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
    7.8010    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.0208    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
    6.0010   -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
    8.6613    3.5241    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
    4.2690    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2033    0.7838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2813    3.5265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6589    4.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    3.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 40  1  0  0  0  0
  2 14  1  0  0  0  0
  2 41  1  0  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
  4 20  1  0  0  0  0
  4 43  1  0  0  0  0
  5 22  1  0  0  0  0
  5 26  1  0  0  0  0
  6 24  1  0  0  0  0
  6 47  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  6  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  1  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  1  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 22  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1023563

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
446

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAGgAACAAADQSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNNiKGMRqAcCMkwBELuAfAwPAOoAABAAAQQADAAAYAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4R)-4-(4-hydroxy-3-methoxy-phenyl)-2,3-bis(hydroxymethyl)-7-methoxy-tetralin-6-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(6S,7S,8R)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>S</I>,7<I>S</I>,8<I>R</I>)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol

> <PUBCHEM_IUPAC_NAME>
(6S,7S,8R)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6S,7S,8R)-6,7-bis(hydroxymethyl)-3-methoxy-8-(3-methoxy-4-oxidanyl-phenyl)-5,6,7,8-tetrahydronaphthalen-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4R)-4-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-2,3-dimethylol-tetralin-6-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OGFXBIXJCWAUCH-WAWZGNHOSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
360.15728848

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24O6

> <PUBCHEM_MOLECULAR_WEIGHT>
360.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(C(C(CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2[C@H]([C@@H]([C@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O

> <PUBCHEM_CACTVS_TPSA>
99.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.15728848

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
11  12  8
11  16  8
12  17  8
15  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  21  8
22  24  8
23  24  8
7  13  6
8  14  5
9  15  5

$$$$
