68846116
  -OEChem-05052410552D

 58 60  0     0  0  0  0  0  0999 V2000
    6.5380    2.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    5.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    5.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    4.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    5.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    5.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    6.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    6.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    7.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    5.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    7.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    7.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    8.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 53  1  0  0  0  0
  2 19  1  0  0  0  0
  2 54  1  0  0  0  0
  3 20  1  0  0  0  0
  3 55  1  0  0  0  0
  4 22  1  0  0  0  0
  4 56  1  0  0  0  0
  5 23  1  0  0  0  0
  5 57  1  0  0  0  0
  6 34  1  0  0  0  0
  6 58  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  2  0  0  0  0
 10 13  2  0  0  0  0
 10 35  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  2  0  0  0  0
 11 25  1  0  0  0  0
 12 20  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 26  2  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 23  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  2  0  0  0  0
 18 41  1  0  0  0  0
 19 29  2  0  0  0  0
 20 27  2  0  0  0  0
 21 30  1  0  0  0  0
 21 42  1  0  0  0  0
 22 28  1  0  0  0  0
 23 28  2  0  0  0  0
 24 31  1  0  0  0  0
 24 43  1  0  0  0  0
 25 32  2  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 33  1  0  0  0  0
 29 48  1  0  0  0  0
 30 33  2  0  0  0  0
 30 49  1  0  0  0  0
 31 34  2  0  0  0  0
 31 50  1  0  0  0  0
 32 34  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68846116

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAAABVAAAGgAACAAADASAmAAwBoAAAgCAAiBCAAACAAAgIAAIiAAGiIgJJyKCERKAcAElwBUJmAeA4DQOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(E)-2-(2-hydroxyphenyl)vinyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(E)-2-(2-hydroxyphenyl)ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(<I>E</I>)-2-(2-hydroxyphenyl)ethenyl]benzene-1,2-diol;5-[(<I>E</I>)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME>
3-[(E)-2-(2-hydroxyphenyl)ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(E)-2-(2-hydroxyphenyl)ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(E)-2-(2-hydroxyphenyl)vinyl]pyrocatechol;5-[(E)-2-(4-hydroxyphenyl)vinyl]resorcinol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11;15-12-6-2-1-4-10(12)8-9-11-5-3-7-13(16)14(11)17/h2*1-9,15-17H/b2-1+;9-8+

> <PUBCHEM_IUPAC_INCHIKEY>
GDLJQTZGEYLTNP-NSDQYXPYSA-N

> <PUBCHEM_EXACT_MASS>
456.15728848

> <PUBCHEM_MOLECULAR_FORMULA>
C28H24O6

> <PUBCHEM_MOLECULAR_WEIGHT>
456.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C=CC2=C(C(=CC=C2)O)O)O.C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)/C=C/C2=C(C(=CC=C2)O)O)O.C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.15728848

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$