193458
 OpenBabel05082101102D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.7320    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  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  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
193458

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
230

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAICCAAkIAAIiAFGCMgNJjKENR6CMSAkwBELqYeI7CzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-methoxybenzoyl)oxyacetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(4-methoxyphenyl)-oxomethoxy]acetic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-methoxybenzoyl)oxyacetic acid

>  <PUBCHEM_IUPAC_NAME>
2-(4-methoxybenzoyl)oxyacetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-methoxyphenyl)carbonyloxyethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-p-anisoyloxyacetic acid

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

>  <PUBCHEM_IUPAC_INCHIKEY>
MZSAEUPZUUESSL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.3

>  <PUBCHEM_EXACT_MASS>
210.052823

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H10O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
210.18

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C(=O)OCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C(=O)OCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
72.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.052823

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

$$$$
