161413
  -OEChem-04242419252D

 33 34  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
    6.8671   -0.0600    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
    7.7331   -0.5600    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
    8.5991   -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
    5.1350    0.9400    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
    9.4651   -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    1.4400    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
    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
    7.2656    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -1.0350    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
    5.6720    1.2500    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
    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    2.0600    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
   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 13  1  0  0  0  0
  1 31  1  0  0  0  0
  2 18  1  0  0  0  0
  2 32  1  0  0  0  0
  3 19  1  0  0  0  0
  3 33  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 12 17  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
161413

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
297

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAkIAAIiAEGCMgIJzaCFRKAcUAl4BEImQeIyPCOoAABAAAYAABAAAIAADAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoic acid

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14O4/c16-12-8-5-10(6-9-12)4-7-11-2-1-3-13(17)14(11)15(18)19/h1-3,5-6,8-9,16-17H,4,7H2,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
GFSQDOUEUWXRSL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
258.08920892

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14O4

> <PUBCHEM_MOLECULAR_WEIGHT>
258.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C(=C1)O)C(=O)O)CCC2=CC=C(C=C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C(=C1)O)C(=O)O)CCC2=CC=C(C=C2)O

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.08920892

> <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>
0

> <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  16  8
12  17  8
13  15  8
14  15  8
16  19  8
17  19  8
7  10  8
7  9  8
8  11  8
8  12  8
9  13  8

$$$$