5318096
  -OEChem-05142417162D

 56 60  0     1  0  0  0  0  0999 V2000
    4.2690    1.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8915    2.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0763   -0.8913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3239    4.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7878   -4.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    0.5150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6648   -0.2898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6045    0.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919    1.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919   -2.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706   -0.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7782    1.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704    1.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2409   -2.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7179    1.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3103   -0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0347    3.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6811    2.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4839    0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0132    3.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1230   -2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2077   -3.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9720   -2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0566   -4.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9388   -3.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6937    0.6111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0382   -0.7848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778   -2.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2629   -1.2011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3032    1.4356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174    2.0819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7845    1.2102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6207    3.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2877    2.7501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0665    0.9483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1436   -1.4828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6608   -3.8650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5189   -2.3389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0361   -4.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4741    2.5759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6589   -0.6793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098    4.7785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7672   -4.7785    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 13  1  1  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  6  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>
5318096

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1E,2R,3R)-2-(3,5-dihydroxyphenyl)-1-(4-hydroxybenzylidene)-3-(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(16-3-7-19(30)8-4-16)26(23)17-10-20(31)12-21(32)11-17/h1-14,26-27,29-34H/b23-9-/t26-,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BIQMSWPBPAKGSE-PBSLAQMISA-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=C(C=C4)O)C5=CC(=CC(=C5)O)O)O

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

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  13  5
8  12  6
9  11  8
9  14  8

$$$$