66868453
  -OEChem-05142409502D

 44 44  0     0  0  0  0  0  0999 V2000
    8.2700    3.9960    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
    1.7320    2.6200    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
    1.7320    3.6200    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
    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
    3.4641    5.6200    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
    1.7320    0.6200    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
    1.7320    6.6200    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
    9.1360    4.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    3.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.9960    0.0000 C   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
    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
    4.0010    5.3100    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
    1.7320    0.0000    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
    1.1951    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5346    4.9709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7375    4.9709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8025    4.9709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0055    4.9709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6921    3.4591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    3.6860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3121    4.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280    4.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.6860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480    3.4591    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 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 42  1  0  0  0  0
  3 12  1  0  0  0  0
  3 43  1  0  0  0  0
  4 18  1  0  0  0  0
  4 44  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66868453

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
257

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIyBoAABgCAAiBCAAACAAAgIAAIiAAGCIgIJyKCERKCcAAlwBUImAeA4BQOIAABCAAAAABAAAIQAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12O3.C4H10O/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11;1-3-5-4-2/h1-9,15-17H;3-4H2,1-2H3/b2-1+;

> <PUBCHEM_IUPAC_INCHIKEY>
VVVZJXYRAUFLSY-TYYBGVCCSA-N

> <PUBCHEM_EXACT_MASS>
302.15180918

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22O4

> <PUBCHEM_MOLECULAR_WEIGHT>
302.4

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

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

> <PUBCHEM_CACTVS_TPSA>
69.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.15180918

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
11  15  8
12  15  8
13  16  8
14  17  8
16  18  8
17  18  8
5  10  8
5  9  8
6  13  8
6  14  8
9  12  8

$$$$