123908
  -OEChem-05112418132D

 22 21  0     1  0  0  0  0  0999 V2000
    4.7057   -1.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0718    0.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397   -2.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737   -0.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8038   -0.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    1.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9378   -1.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057   -0.5411    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0718   -0.0411    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7057    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397   -1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9378   -0.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398    0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348    0.2689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    0.3969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308   -0.0736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957   -1.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087    1.2689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -2.3511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3407   -0.3511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384    2.3511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123908

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
271

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADFSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAADLJgAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2-dihydroxypropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1,2-dihydroxypropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,2-dihydroxypropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_NAME>
1,2-dihydroxypropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2-bis(oxidanyl)propane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2-dihydroxypropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
ZMJBYMUCKBYSCP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.6

> <PUBCHEM_EXACT_MASS>
208.02191721

> <PUBCHEM_MOLECULAR_FORMULA>
C6H8O8

> <PUBCHEM_MOLECULAR_WEIGHT>
208.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)O)C(C(C(=O)O)O)(C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)O)C(C(C(=O)O)O)(C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
152

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.02191721

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
9  1  3
10  2  3

$$$$