68093
  -OEChem-05132418472D

 27 27  0     0  0  0  0  0  0999 V2000
    5.1350    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68093

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
324

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAkIAAIiAEGiMgNJzaENRqCe2Kl4BEKuYfKyDCOAAABAAAIQAAAAAIAABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-diacetoxybenzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,3-diacetyloxybenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-diacetyloxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
2,3-diacetyloxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-diacetyloxybenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3-diacetoxybenzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10O6/c1-6(12)16-9-5-3-4-8(11(14)15)10(9)17-7(2)13/h3-5H,1-2H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
NYIZXMGNIUSNKL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
238.04773803

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10O6

> <PUBCHEM_MOLECULAR_WEIGHT>
238.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1=CC=CC(=C1OC(=O)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1=CC=CC(=C1OC(=O)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
89.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.04773803

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
10  12  8
11  12  8
7  8  8
7  9  8
8  10  8
9  11  8

$$$$