70515385
  -OEChem-04262410392D

 34 34  0     1  0  0  0  0  0999 V2000
    6.0010    0.2500    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
    2.5369    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7500    0.0000 C   0  0  3  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
    4.2690    2.2500    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   -1.2500    0.0000 C   0  0  0  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
    6.8671   -1.2500    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
    3.4030    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 34  1  0  0  0  0
  4 12  2  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70515385

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
302

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJjaGNR6CeWCk4BEKuYfKyLCOAQABAAAIAAACAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-(3-acetyl-4-hydroxy-phenoxy)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-acetyl-4-hydroxyphenoxy)propanoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-(3-acetyl-4-hydroxyphenoxy)propanoate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-(3-acetyl-4-hydroxyphenoxy)propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-(3-ethanoyl-4-oxidanyl-phenoxy)propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-acetyl-4-hydroxy-phenoxy)propionic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16O5/c1-4-17-13(16)9(3)18-10-5-6-12(15)11(7-10)8(2)14/h5-7,9,15H,4H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
JSMGAAMYEKEWER-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
252.09977361

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16O5

> <PUBCHEM_MOLECULAR_WEIGHT>
252.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C(C)OC1=CC(=C(C=C1)O)C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C(C)OC1=CC(=C(C=C1)O)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.09977361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
11  14  8
13  14  8
6  10  3
7  11  8
7  9  8
8  13  8
8  9  8

$$$$