877366
  -OEChem-05042412512D

 31 32  0     0  0  0  0  0  0999 V2000
    3.4945    1.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    0.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    0.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    1.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348   -1.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307    1.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766    2.0185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010    2.0644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    0.7885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    0.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -0.4447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6383   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4443   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4443   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4 19  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  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 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
877366

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
354

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAGgAACAAADASAmAAyDoAABkCIAqDSCAACCAAkIAAIiAEGCMgMJzaMNRqCe2Cl4BEIuYfLyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2,5-dimethylfuran-3-carbonyl)oxybenzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2,5-dimethyl-3-furanyl)-oxomethoxy]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2,5-dimethylfuran-3-carbonyl)oxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
2-(2,5-dimethylfuran-3-carbonyl)oxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2,5-dimethylfuran-3-yl)carbonyloxybenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2,5-dimethyl-3-furoyl)oxybenzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12O5/c1-8-7-11(9(2)18-8)14(17)19-12-6-4-3-5-10(12)13(15)16/h3-7H,1-2H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
BMKCLZOCRZROOA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
260.06847348

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12O5

> <PUBCHEM_MOLECULAR_WEIGHT>
260.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(O1)C)C(=O)OC2=CC=CC=C2C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(O1)C)C(=O)OC2=CC=CC=C2C(=O)O

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.06847348

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1  7  8
1  8  8
12  14  8
12  15  8
14  16  8
15  17  8
16  18  8
17  18  8
6  7  8
6  9  8
8  9  8

$$$$