5318116
  -OEChem-04262400432D

 31 32  0     0  0  0  0  0  0999 V2000
   10.3312   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 29  1  0  0  0  0
  2 18  1  0  0  0  0
  2 30  1  0  0  0  0
  3 19  1  0  0  0  0
  3 31  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  2  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5318116

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
331

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAkIAAIiAEGCMgIJzaCFRKAcUAl4BEImQeIyLCOoAABAAAYAABAAAIAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-6-[(E)-2-(4-hydroxyphenyl)vinyl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxy-6-[(<I>E</I>)-2-(4-hydroxyphenyl)ethenyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-oxidanyl-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-6-[(E)-2-(4-hydroxyphenyl)vinyl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12O4/c16-12-8-5-10(6-9-12)4-7-11-2-1-3-13(17)14(11)15(18)19/h1-9,16-17H,(H,18,19)/b7-4+

> <PUBCHEM_IUPAC_INCHIKEY>
UWXXIBUTKVUHTR-QPJJXVBHSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
256.07355886

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
256.25

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

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

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
256.07355886

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  13  8
12  13  8
14  16  8
15  17  8
16  19  8
17  19  8
5  6  8
5  9  8
6  10  8
8  14  8
8  15  8
9  12  8

$$$$