5318088
  -OEChem-05072414502D

 56 61  0     1  0  0  0  0  0999 V2000
    6.8182   -2.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6575    2.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4197   -3.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574    0.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649   -1.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1261    4.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9896   -1.3078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8906   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3426   -2.0558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3906    0.4489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7671   -0.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0140   -0.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7915   -1.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3906    0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7967   -2.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3482   -1.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8244    1.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7348   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6611   -1.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0250    1.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6528   -3.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5913   -2.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3468    0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9423   -1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7596   -2.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    2.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8216    1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479   -0.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7652   -2.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6950    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2555    2.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593   -1.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    3.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -0.7779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990   -2.5719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0067    0.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5726   -0.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4006    0.1518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3539   -0.6827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2166   -1.6058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6041   -3.9906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720    2.1655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3072   -0.5351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112   -3.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6429    2.1298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1709    0.9124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4377    2.7786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963   -0.3642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   -3.1545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3458    3.5894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8738    2.3719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3757   -4.0991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287    1.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7444    4.0991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 20  1  0  0  0  0
  2 48  1  0  0  0  0
  3 22  1  0  0  0  0
  3 53  1  0  0  0  0
  4 23  1  0  0  0  0
  4 54  1  0  0  0  0
  5 33  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 11  1  0  0  0  0
  7 35  1  6  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  6  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  6  0  0  0
 10 37  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 25  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  2  0  0  0  0
 17 28  1  0  0  0  0
 18 23  2  0  0  0  0
 18 40  1  0  0  0  0
 19 22  2  0  0  0  0
 19 41  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 23 24  1  0  0  0  0
 24 43  1  0  0  0  0
 25 29  1  0  0  0  0
 25 44  1  0  0  0  0
 26 30  2  0  0  0  0
 26 45  1  0  0  0  0
 27 31  1  0  0  0  0
 27 46  1  0  0  0  0
 28 32  2  0  0  0  0
 28 47  1  0  0  0  0
 29 33  2  0  0  0  0
 29 49  1  0  0  0  0
 30 33  1  0  0  0  0
 30 50  1  0  0  0  0
 31 34  2  0  0  0  0
 31 51  1  0  0  0  0
 32 34  1  0  0  0  0
 32 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5318088

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
701

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYMGABgAAAEiRVAAAGgAACAAADRSgmAIwBoAABgCAAiBCAAACCAAgIAAIiAAGCIgMJyKGMRqCeCClwBUIuAeA4PwOoAABCAAYAABAAAIQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,8S,16S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,8S,16S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,8<I>S</I>,16<I>S</I>)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0<SUP>2,7</SUP>.0<SUP>14,17</SUP>]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol

> <PUBCHEM_IUPAC_NAME>
(1S,8S,16S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,8S,16S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,8S,16S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H22O6/c29-17-5-1-14(2-6-17)21-10-16-9-19(31)13-24-25(16)27(22-11-20(32)12-23(33)26(21)22)28(34-24)15-3-7-18(30)8-4-15/h1-9,11-13,21,27-33H,10H2/t21-,27-,28+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JJCVXDDMIRXVJA-YNOBPPCASA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
454.14163842

> <PUBCHEM_MOLECULAR_FORMULA>
C28H22O6

> <PUBCHEM_MOLECULAR_WEIGHT>
454.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C2=C(C=C(C=C2O)O)C3C(OC4=CC(=CC1=C34)O)C5=CC=C(C=C5)O)C6=CC=C(C=C6)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](C2=C(C=C(C=C2O)O)[C@@H]3[C@H](OC4=CC(=CC1=C34)O)C5=CC=C(C=C5)O)C6=CC=C(C=C6)O

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.14163842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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  17  6
11  14  8
11  18  8
13  19  8
14  20  8
15  21  8
16  25  8
16  26  8
17  27  8
17  28  8
18  23  8
19  22  8
20  24  8
21  22  8
23  24  8
25  29  8
26  30  8
27  31  8
28  32  8
29  33  8
30  33  8
31  34  8
32  34  8
7  35  6
8  13  8
8  15  8
9  16  6

$$$$