69979313
  -OEChem-05072405452D

 54 56  0     0  0  0  0  0  0999 V2000
    5.6720    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    7.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 53  1  0  0  0  0
  2 12  1  0  0  0  0
  2 54  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  2  0  0  0  0
  4 17  1  0  0  0  0
  5  8  2  0  0  0  0
  5 31  1  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  0  0  0  0
  7 11  2  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  2  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  2  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  3  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 22  1  0  0  0  0
 16 38  1  0  0  0  0
 17 23  2  0  0  0  0
 17 39  1  0  0  0  0
 18 25  1  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 28  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 29  2  0  0  0  0
 25 47  1  0  0  0  0
 26 30  2  0  0  0  0
 26 48  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69979313

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
369

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAAABVAAAGgAACAAADASAmAAwBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJyKCERKAcAAlwBUImAeA4BQOAAABCAAAAAAAAAIQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
stilbene;5-[(E)-styryl]benzene-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(E)-2-phenylethenyl]benzene-1,3-diol;stilbene

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(<I>E</I>)-2-phenylethenyl]benzene-1,3-diol;stilbene

> <PUBCHEM_IUPAC_NAME>
5-[(E)-2-phenylethenyl]benzene-1,3-diol;stilbene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenylethenylbenzene;5-[(E)-2-phenylethenyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
stilbene;5-[(E)-styryl]resorcinol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12O2.C14H12/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10,15-16H;1-12H/b7-6+;

> <PUBCHEM_IUPAC_INCHIKEY>
GTFNMYFTDSHSTB-UHDJGPCESA-N

> <PUBCHEM_EXACT_MASS>
392.177630004

> <PUBCHEM_MOLECULAR_FORMULA>
C28H24O2

> <PUBCHEM_MOLECULAR_WEIGHT>
392.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C=CC2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)O)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.177630004

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  19  8
10  21  8
11  15  8
12  15  8
13  14  1
16  22  8
17  23  8
18  25  8
19  26  8
20  27  8
21  28  8
22  24  8
23  24  8
25  29  8
26  30  8
27  29  8
28  30  8
3  6  8
3  7  8
4  16  8
4  17  8
6  12  8
7  11  8
9  18  8
9  20  8

$$$$