70585623
  -OEChem-05042402202D

 30 30  0     1  0  0  0  0  0999 V2000
    6.0010    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  1  0  0  0  0
  4 29  1  0  0  0  0
  5 18  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  2  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70585623

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
304

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIwDoAABgCIAiDSCAACCAAkIAAIiAEGCMgNNzaENRqCeWCl4BELuYfKyDCOQAABAAAIAACAAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2,3-dihydroxypropoxy)terephthalic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2,3-dihydroxypropoxy)terephthalic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2,3-dihydroxypropoxy)terephthalic acid

> <PUBCHEM_IUPAC_NAME>
2-(2,3-dihydroxypropoxy)terephthalic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2,3-bis(oxidanyl)propoxy]terephthalic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-glyceryloxyterephthalic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12O7/c12-4-7(13)5-18-9-3-6(10(14)15)1-2-8(9)11(16)17/h1-3,7,12-13H,4-5H2,(H,14,15)(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
FIBLBSHZXJLARN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.5

> <PUBCHEM_EXACT_MASS>
256.05830272

> <PUBCHEM_MOLECULAR_FORMULA>
C11H12O7

> <PUBCHEM_MOLECULAR_WEIGHT>
256.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C(=O)O)OCC(CO)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C(=O)O)OCC(CO)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
256.05830272

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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
10  13  8
12  15  8
13  14  8
14  16  8
15  16  8
8  2  3

$$$$