70248581
  -OEChem-04262409522D

 25 25  0     0  0  0  0  0  0999 V2000
    4.2690    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  1  0  0  0  0
  4 25  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70248581

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
250

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGiMgNJjKGNR6CeSOkwBELuYeKzLDOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(5-acetyl-2-hydroxy-phenoxy)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(5-acetyl-2-hydroxyphenoxy)acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(5-acetyl-2-hydroxyphenoxy)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(5-acetyl-2-hydroxyphenoxy)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(5-ethanoyl-2-oxidanyl-phenoxy)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(5-acetyl-2-hydroxy-phenoxy)acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H10O5/c1-6(11)7-2-3-8(12)9(4-7)15-5-10(13)14/h2-4,12H,5H2,1H3,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
FKFFNHVTQXFOJS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.5

> <PUBCHEM_EXACT_MASS>
210.05282342

> <PUBCHEM_MOLECULAR_FORMULA>
C10H10O5

> <PUBCHEM_MOLECULAR_WEIGHT>
210.18

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

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

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.05282342

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  11  8
6  10  8
6  8  8
7  8  8
7  9  8
9  11  8

$$$$