70555892
  -OEChem-05062400502D

 45 45  0     0  0  0  0  0  0999 V2000
    7.9409    1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    4.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    5.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    7.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2836    1.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8850    2.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    4.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    6.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0759    5.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    7.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0759    6.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7649    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    2.8865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.1135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    3.9604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    5.2335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.2335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 34  1  0  0  0  0
  3 14  1  0  0  0  0
  3 36  1  0  0  0  0
  4 13  2  0  0  0  0
  5 24  1  0  0  0  0
  5 45  1  0  0  0  0
  6 24  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 35  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70555892

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
382

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIyDoAABgCIAqDSCAACCAAkIAAIiAEGCMgMNzaGNRqAcWAl4BUIuYeI7OzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-hydroxy-5-(hydroxymethyl)-4-methoxy-phenyl]-phenyl-methanone;2-methylprop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone;2-methyl-2-propenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone;2-methylprop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone;2-methylprop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-(hydroxymethyl)-4-methoxy-2-oxidanyl-phenyl]-phenyl-methanone;2-methylprop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-hydroxy-4-methoxy-5-methylol-phenyl)-phenyl-methanone;methacrylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14O4.C4H6O2/c1-19-14-8-13(17)12(7-11(14)9-16)15(18)10-5-3-2-4-6-10;1-3(2)4(5)6/h2-8,16-17H,9H2,1H3;1H2,2H3,(H,5,6)

> <PUBCHEM_IUPAC_INCHIKEY>
HWTUCZQWTYSSPK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
344.12598835

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20O6

> <PUBCHEM_MOLECULAR_WEIGHT>
344.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C)C(=O)O.COC1=CC(=C(C=C1CO)C(=O)C2=CC=CC=C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C)C(=O)O.COC1=CC(=C(C=C1CO)C(=O)C2=CC=CC=C2)O

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.12598835

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
7  11  8
7  9  8
8  10  8
8  9  8

$$$$