70980265
  -OEChem-05042415542D

 31 31  0     1  0  0  0  0  0999 V2000
    3.7320    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    4.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    3.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 28  1  0  0  0  0
  4  8  2  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70980265

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
268

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNNjKENR6CMSAkwBELqYeIzKDOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(4-methoxyphenyl)-2-oxo-ethyl] 2-hydroxypropanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxypropanoic acid [2-(4-methoxyphenyl)-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(4-methoxyphenyl)-2-oxoethyl] 2-hydroxypropanoate

> <PUBCHEM_IUPAC_NAME>
[2-(4-methoxyphenyl)-2-oxoethyl] 2-hydroxypropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(4-methoxyphenyl)-2-oxidanylidene-ethyl] 2-oxidanylpropanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxypropionic acid [2-keto-2-(4-methoxyphenyl)ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14O5/c1-8(13)12(15)17-7-11(14)9-3-5-10(16-2)6-4-9/h3-6,8,13H,7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
NPSFYMMNZWCANN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
238.08412354

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14O5

> <PUBCHEM_MOLECULAR_WEIGHT>
238.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)OCC(=O)C1=CC=C(C=C1)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)OCC(=O)C1=CC=C(C=C1)OC)O

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.08412354

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
10  13  8
11  14  8
12  13  8
12  14  8
9  3  3
6  10  8
6  11  8

$$$$