158341
  -OEChem-04292400382D

 46 49  0     1  0  0  0  0  0999 V2000
    6.3740   -0.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3740    1.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    2.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1179    2.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -0.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116   -2.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0121    3.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -0.2934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4679    0.7483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6038   -0.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2679    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2679   -0.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340    1.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -1.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -0.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340   -0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436   -2.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757   -1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9100    1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9180    2.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0159    2.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154   -3.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715   -0.9134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715    1.3682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9937    1.3616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895    0.6698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1458   -2.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340   -1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5369   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720    2.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4433    0.9181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4561    2.5838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140   -2.9267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    0.6957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    1.3133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3075   -4.3348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1535   -4.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9233   -3.2586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 37  1  0  0  0  0
  4 15  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  6 22  1  0  0  0  0
  6 28  1  0  0  0  0
  7 23  1  0  0  0  0
  7 40  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
  9 29  1  0  0  0  0
 10 12  1  1  0  0  0
 10 30  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
158341

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
581

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACRQAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGiMgNNyKGMRqCeiOlwBULuYfA4LwOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R)-3-(4-hydroxy-3,5-dimethoxy-phenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one

> <PUBCHEM_IUPAC_NAME>
(2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R)-3-(3,5-dimethoxy-4-oxidanyl-phenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-3-(4-hydroxy-3,5-dimethoxy-phenyl)-2-methylol-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18O8/c1-24-13-7-11(8-14(25-2)17(13)23)18-15(9-21)27-20-12(26-18)5-3-10-4-6-16(22)28-19(10)20/h3-8,15,18,21,23H,9H2,1-2H3/t15-,18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QLFQDIADUIVNRF-CRAIPNDOSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
386.10016753

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18O8

> <PUBCHEM_MOLECULAR_WEIGHT>
386.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1O)OC)C2C(OC3=C(O2)C=CC4=C3OC(=O)C=C4)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H](OC3=C(O2)C=CC4=C3OC(=O)C=C4)CO

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.10016753

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  5
11  16  8
11  17  8
13  14  8
13  15  8
14  18  8
15  19  8
16  22  8
17  21  8
18  20  8
19  20  8
19  24  8
21  23  8
22  23  8
24  25  8
25  26  8
4  15  8
4  26  8
9  11  6

$$$$
