16745402
  -OEChem-05062406052D

 42 44  0     1  0  0  0  0  0999 V2000
    6.6158    2.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9467    2.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8759    0.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596    1.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2036    2.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649   -1.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1158   -3.3576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3068    1.2302    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7190    0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1158    0.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9249    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377    1.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1158   -0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6158    2.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009   -0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9819   -0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498   -0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7874   -1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829    0.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9819   -1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498   -1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1158   -2.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2776    3.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623   -0.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025   -1.3445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613    1.2188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5188   -0.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129   -0.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226   -2.0033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813    0.5599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3367    1.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5188   -2.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129   -2.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383    4.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627    4.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168    3.2527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6528   -3.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  1  0  0  0  0
  3 35  1  0  0  0  0
  4 13  2  0  0  0  0
  5 15  2  0  0  0  0
  6 24  1  0  0  0  0
  6 41  1  0  0  0  0
  7 25  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  2  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 18 31  1  0  0  0  0
 19 23  2  0  0  0  0
 19 32  1  0  0  0  0
 20 24  2  0  0  0  0
 20 33  1  0  0  0  0
 21 24  1  0  0  0  0
 21 34  1  0  0  0  0
 22 25  2  0  0  0  0
 22 36  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16745402

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
583

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAGgAACAAADESAmAIyDoAABgCIAiDSCAICAAAgIAAIiAFGCMgJJjKCMRaCcAAkwBELuQeIyOCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-hydroxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxo-furan-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxo-2-furancarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4-hydroxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxofuran-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 4-hydroxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxofuran-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxidanyl-5-oxidanylidene-furan-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-2-(4-hydroxybenzyl)-3-(4-hydroxyphenyl)-5-keto-furan-2-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16O7/c1-25-18(24)19(10-11-2-6-13(20)7-3-11)15(16(22)17(23)26-19)12-4-8-14(21)9-5-12/h2-9,20-22H,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
AEKPZNDJHWFONI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
356.08960285

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16O7

> <PUBCHEM_MOLECULAR_WEIGHT>
356.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1(C(=C(C(=O)O1)O)C2=CC=C(C=C2)O)CC3=CC=C(C=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1(C(=C(C(=O)O1)O)C2=CC=C(C=C2)O)CC3=CC=C(C=C3)O

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.08960285

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  16  8
12  17  8
14  18  8
14  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  24  8
22  25  8
23  25  8
8  9  3

$$$$