131752975
  -OEChem-05302104332D

 56 60  0     1  0  0  0  0  0999 V2000
    4.2690    2.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6596    3.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3669    4.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6648    0.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205   -4.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    1.0738    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6648    0.2690    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919    2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919   -1.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240    2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704    2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648    1.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648   -0.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240   -2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6811    3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0347    3.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648    1.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -0.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0132    3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648    0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0347   -3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7455   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3669   -3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777   -2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884   -3.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6937    1.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466   -0.2833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9986   -1.6141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174    2.6407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7845    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8548    1.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8548   -1.1339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    1.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748   -1.1339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058    4.5147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6414   -3.3089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529   -1.4350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5595   -4.5147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -2.6407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8522    3.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5595    5.0527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9748   -0.2679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131   -5.0527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 46  1  0  0  0  0
  2 22  1  0  0  0  0
  2 50  1  0  0  0  0
  3 24  1  0  0  0  0
  3 53  1  0  0  0  0
  4 25  1  0  0  0  0
  4 54  1  0  0  0  0
  5 29  1  0  0  0  0
  5 55  1  0  0  0  0
  6 34  1  0  0  0  0
  6 56  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 15 37  1  0  0  0  0
 16 23  1  0  0  0  0
 16 38  1  0  0  0  0
 17 25  1  0  0  0  0
 17 39  1  0  0  0  0
 18 24  2  0  0  0  0
 18 40  1  0  0  0  0
 19 26  1  0  0  0  0
 19 41  1  0  0  0  0
 20 27  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 23 30  2  0  0  0  0
 23 31  1  0  0  0  0
 24 28  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 44  1  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 28 47  1  0  0  0  0
 30 32  1  0  0  0  0
 30 48  1  0  0  0  0
 31 33  2  0  0  0  0
 31 49  1  0  0  0  0
 32 34  2  0  0  0  0
 32 51  1  0  0  0  0
 33 34  1  0  0  0  0
 33 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131752975

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
700

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGAAAAAAGABVAAAGgAACAAADQSAmAAwBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJyKCERKAcAAlwBUImAeA4PQOoAABCAAYAABAAAIQADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1Z)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylene]indane-4,6-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(1Z)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>Z</I>)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol

> <PUBCHEM_IUPAC_NAME>
(1Z)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1Z)-3-[3,5-bis(oxidanyl)phenyl]-2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1Z)-3-(3,5-dihydroxyphenyl)-1-(4-hydroxybenzylidene)-2-(4-hydroxyphenyl)indane-4,6-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(17-10-20(31)12-21(32)11-17)26(23)16-3-7-19(30)8-4-16/h1-14,26-27,29-34H/b23-9+

> <PUBCHEM_IUPAC_INCHIKEY>
NJFRRNXUFGQUEK-NUGSKGIGSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
454.14163842

> <PUBCHEM_MOLECULAR_FORMULA>
C28H22O6

> <PUBCHEM_MOLECULAR_WEIGHT>
454.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=C2C(C(C3=C2C=C(C=C3O)O)C4=CC(=CC(=C4)O)O)C5=CC=C(C=C5)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1/C=C\2/C(C(C3=C2C=C(C=C3O)O)C4=CC(=CC(=C4)O)O)C5=CC=C(C=C5)O)O

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.14163842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  15  8
12  17  8
12  18  8
13  19  8
13  20  8
14  21  8
15  22  8
17  25  8
18  24  8
19  26  8
20  27  8
21  22  8
23  30  8
23  31  8
24  28  8
25  28  8
26  29  8
27  29  8
30  32  8
31  33  8
32  34  8
33  34  8
7  12  3
8  13  3
9  11  8
9  14  8

$$$$
