69781646
  -OEChem-05052413552D

 27 26  0     0  0  0  0  0  0999 V2000
    5.4259    1.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2920    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2920    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2920    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4259    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5609    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5609    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4259    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240    5.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    3.8885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.8146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.0415    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 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69781646

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
175

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJjKENRqAcSAkwBEIuYfKyDCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
acetic acid;3-methoxybenzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid;3-methoxybenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
acetic acid;3-methoxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
acetic acid;3-methoxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanoic acid;3-methoxybenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid;m-anisic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8O3.C2H4O2/c1-11-7-4-2-3-6(5-7)8(9)10;1-2(3)4/h2-5H,1H3,(H,9,10);1H3,(H,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
WDYQDUFPYAZRED-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
212.06847348

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12O5

> <PUBCHEM_MOLECULAR_WEIGHT>
212.20

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

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

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.06847348

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

$$$$