70573857
  -OEChem-05042412322D

 29 28  0     0  0  0  0  0  0999 V2000
    6.2089    1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    5.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    5.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7649    6.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6529    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    4.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.9815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.2085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70573857

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
166

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAqDSCAACCAAkIAAIiAEGCMgMJjKENRqAMSAkwBEIqYeIzIDOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
acetic acid;1-(4-methoxyphenyl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid;1-(4-methoxyphenyl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
acetic acid;1-(4-methoxyphenyl)ethanone

> <PUBCHEM_IUPAC_NAME>
acetic acid;1-(4-methoxyphenyl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanoic acid;1-(4-methoxyphenyl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid;1-(4-methoxyphenyl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10O2.C2H4O2/c1-7(10)8-3-5-9(11-2)6-4-8;1-2(3)4/h3-6H,1-2H3;1H3,(H,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
QIQWSTWYFWQAET-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
210.08920892

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14O4

> <PUBCHEM_MOLECULAR_WEIGHT>
210.23

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

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

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.08920892

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  6  8
5  7  8
6  9  8
7  10  8
8  10  8
8  9  8

$$$$