5281717
  -OEChem-05142411162D

 30 31  0     0  0  0  0  0  0999 V2000
    2.5369   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 17  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281717

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
282

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAwBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJyKCERKAcAAlwBUImAeA4DQOIAABCAAIAABAAAIQABAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(E)-2-[3,5-bis(oxidanyl)phenyl]ethenyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]resorcinol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H/b2-1+

> <PUBCHEM_IUPAC_INCHIKEY>
PDHAOJSHSJQANO-OWOJBTEDSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
244.07355886

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
244.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1O)O)C=CC2=CC(=CC(=C2)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1O)O)/C=C/C2=CC(=CC(=C2)O)O

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.07355886

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$