70600790
  -OEChem-04242423512D

 29 28  0     0  0  0  0  0  0999 V2000
    0.6200    1.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785    8.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765    8.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105    8.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    8.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    5.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    7.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7135    8.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865    8.8969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105    9.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    7.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    8.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  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 14  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  3  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70600790

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
167

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMNjKENRqAcSAkwBEIuYfKyDCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methoxybenzoic acid;prop-1-en-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
3-methoxybenzoic acid;1-propen-1-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methoxybenzoic acid;prop-1-en-1-ol

> <PUBCHEM_IUPAC_NAME>
3-methoxybenzoic acid;prop-1-en-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methoxybenzoic acid;prop-1-en-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
m-anisic acid;prop-1-en-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8O3.C3H6O/c1-11-7-4-2-3-6(5-7)8(9)10;1-2-3-4/h2-5H,1H3,(H,9,10);2-4H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FGMBKZJRVWODTF-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
210.08920892

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14O4

> <PUBCHEM_MOLECULAR_WEIGHT>
210.23

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

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

> <PUBCHEM_CACTVS_TPSA>
66.8

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  1
5  7  8
5  8  8
6  7  8
6  9  8
8  10  8
9  10  8

$$$$