70674494
  -OEChem-04192420532D

 45 46  0     1  0  0  0  0  0999 V2000
    6.0010   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  1  0  0  0  0
  4 42  1  0  0  0  0
  5 14  2  0  0  0  0
  6 18  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70674494

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAICCAAkIAAIiAFGCMgNJzaGNR6CeWCl4BEKuYfKyDCOAQABAAAIAAACAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-ethoxy-1-methyl-2-oxo-ethyl) 5-benzyloxy-2-hydroxy-benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-5-phenylmethoxybenzoic acid (1-ethoxy-1-oxopropan-2-yl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1-ethoxy-1-oxopropan-2-yl) 2-hydroxy-5-phenylmethoxybenzoate

> <PUBCHEM_IUPAC_NAME>
(1-ethoxy-1-oxopropan-2-yl) 2-hydroxy-5-phenylmethoxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1-ethoxy-1-oxidanylidene-propan-2-yl) 2-oxidanyl-5-phenylmethoxy-benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-benzoxy-2-hydroxy-benzoic acid (2-ethoxy-2-keto-1-methyl-ethyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20O6/c1-3-23-18(21)13(2)25-19(22)16-11-15(9-10-17(16)20)24-12-14-7-5-4-6-8-14/h4-11,13,20H,3,12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZWAHDTSQBNGCEU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
344.12598835

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20O6

> <PUBCHEM_MOLECULAR_WEIGHT>
344.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OCC2=CC=CC=C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OCC2=CC=CC=C2)O

> <PUBCHEM_CACTVS_TPSA>
82.1

> <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>
1

> <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>
12  19  8
12  20  8
13  16  8
15  16  8
19  21  8
20  22  8
21  23  8
22  23  8
7  17  3
8  10  8
8  13  8
9  10  8
9  15  8

$$$$