125181696
  -OEChem-06252205272D

 49 50  0     0  0  0  0  0  0999 V2000
    3.5981    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981    1.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5981    0.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    1.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5981    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0981    1.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0981   -0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0981    1.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0981   -0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5981    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1807    2.8070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    3.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    3.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0155    0.6509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057    0.2524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7881    2.2659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7881   -0.5400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    2.2659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081   -0.5400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9081    0.3260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 34  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 13  1  0  0  0  0
  4 39  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7 15  2  0  0  0  0
  8 28  1  0  0  0  0
  8 48  1  0  0  0  0
  9 29  1  0  0  0  0
  9 49  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 40  1  0  0  0  0
 21 25  1  0  0  0  0
 21 41  1  0  0  0  0
 22 26  2  0  0  0  0
 22 42  1  0  0  0  0
 23 27  2  0  0  0  0
 23 43  1  0  0  0  0
 24 28  2  0  0  0  0
 24 44  1  0  0  0  0
 25 29  2  0  0  0  0
 25 45  1  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
125181696

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
520

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADESgmAIwDoAABgCIAiDSCAICAAAgIAAIiAFGCIgJJjaCMRqCcAAl4BEJuAfL5iwOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-4-[(4-hydroxyphenyl)methoxy]-2-[2-[(4-hydroxyphenyl)methoxy]-2-oxo-ethyl]-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-4-[(4-hydroxyphenyl)methoxy]-2-[2-[(4-hydroxyphenyl)methoxy]-2-oxoethyl]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxy-4-[(4-hydroxyphenyl)methoxy]-2-[2-[(4-hydroxyphenyl)methoxy]-2-oxoethyl]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
2-hydroxy-4-[(4-hydroxyphenyl)methoxy]-2-[2-[(4-hydroxyphenyl)methoxy]-2-oxoethyl]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(4-hydroxyphenyl)methoxy]-2-[2-[(4-hydroxyphenyl)methoxy]-2-oxidanylidene-ethyl]-2-oxidanyl-4-oxidanylidene-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-4-(4-hydroxybenzyl)oxy-2-[2-(4-hydroxybenzyl)oxy-2-keto-ethyl]-4-keto-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20O9/c21-15-5-1-13(2-6-15)11-28-17(23)9-20(27,19(25)26)10-18(24)29-12-14-3-7-16(22)8-4-14/h1-8,21-22,27H,9-12H2,(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
MSRSPFUOJYFBJA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
404.11073221

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20O9

> <PUBCHEM_MOLECULAR_WEIGHT>
404.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1COC(=O)CC(CC(=O)OCC2=CC=C(C=C2)O)(C(=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1COC(=O)CC(CC(=O)OCC2=CC=C(C=C2)O)(C(=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
151

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.11073221

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
18  20  8
18  22  8
19  21  8
19  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  28  8
25  29  8
26  28  8
27  29  8

$$$$
